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Chemical ID: 7249155
Chemical ID:
7249155
Name [?]:
N-[(4-benzyloxy-3-methoxy-phenyl)-prop-2-enoylamino-methyl]prop-2-enamide
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)C(NC(=O)C=C)NC(=O)C=C
InChi [?]:
InChI=1/C21H22N2O4/c1-4-19(24)22-21(23-20(25)5-2)16-11-12-17(18(13-16)26-3)27-14-15-9-7-6-8-10-15/h4-13,21H,1-2,14H2,3H3,(H,22,24)(H,23,25)
InChi Info:
AuxInfo=1/1/N:22,27,1,21,26,14,13,15,12,16,6,7,4,10,11,5,8,3,19,24,17,18,23,20,25,2,9/E:(1,2)(4,5)(7,8)(9,10)(19,20)(22,23)(24,25)/gE:(1,2)/rA:27nCOCCCCCCOCCCCCCCCNCOCCNCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;s17;s18;d19;s19;d21;s17;s23;d24;s24;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O4 |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.29205 |
Area: | 619.236 |
Solvation: | -7.18884 |
Coulombic: | -59.515 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 366.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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