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Chemical ID: 5909761
Chemical ID:
5909761
Name [?]:
2-[allyl-(2-phenylacetyl)-amino]-N-(benzo[1,3]dioxol-5-ylmethyl)-N-[(5-methyl-2-furyl)methyl]acetamide
SMILES [?]:
Cc1ccc(o1)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC=C)C(=O)Cc4ccccc4
InChi [?]:
InChI=1/C27H28N2O5/c1-3-13-28(26(30)15-21-7-5-4-6-8-21)18-27(31)29(17-23-11-9-20(2)34-23)16-22-10-12-24-25(14-22)33-19-32-24/h3-12,14H,1,13,15-19H2,2H3
InChi Info:
AuxInfo=1/0/N:25,1,24,32,31,33,30,34,3,11,4,12,23,15,28,9,7,21,17,2,29,10,5,13,14,26,19,22,8,27,20,18,16,6/E:(5,6)(7,8)/rA:34nCCCCCOCNCCCCCCCOCOCOCNCCCCOCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;d24;s22;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2553 |
Area: | 712.284 |
Solvation: | -6.55182 |
Coulombic: | -57.4229 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 460.522 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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