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Chemical ID: 4567983
Chemical ID:
4567983
Name [?]:
N-[(4-isopropoxyphenyl)methyl]-2-[2-isopropyl-4-(p-tolyl)tetrahydropyran-4-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)C2(CCOC(C2)C(C)C)CC(=O)NCc3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C27H37NO3/c1-19(2)25-16-27(14-15-30-25,23-10-6-21(5)7-11-23)17-26(29)28-18-22-8-12-24(13-9-22)31-20(3)4/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:15,16,30,31,1,3,7,23,27,4,6,24,26,9,10,13,17,21,14,29,2,22,5,25,12,18,8,20,19,11,28/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:31cCCCCCCCCCCOCCCCCCCONCCCCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s8s12;s12;s14;s14;s8;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H37NO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.7577 |
Area: | 688.442 |
Solvation: | -4.45338 |
Coulombic: | -38.579 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.588 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.43 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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