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Chemical ID: 4152183
Chemical ID:
4152183
Name [?]:
N-(2-furylmethyl)-2-(4-tert-butylphenyl)-quinazolin-4-amine
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nc3ccccc3c(n2)NCc4ccco4
InChi [?]:
InChI=1/C23H23N3O/c1-23(2,3)17-12-10-16(11-13-17)21-25-20-9-5-4-8-19(20)22(26-21)24-15-18-7-6-14-27-18/h4-14H,15H2,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,16,15,25,24,17,14,7,9,6,10,26,22,8,5,23,18,13,11,19,2,21,12,20,27/E:(1,2,3)(10,11)(12,13)/rA:27nCCCCCCCCCCCNCCCCCCCNNCCCCCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s15;d16;s13s17;d18;d11s19;s19;s21;s22;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1811 |
Area: | 592.967 |
Solvation: | -2.64305 |
Coulombic: | -33.8367 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.71 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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