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Chemical ID: 5872632
Chemical ID:
5872632
Name [?]:
3-(2-ethoxyphenyl)-2-(1-isobutylaminoethyl)quinazolin-4-one
SMILES [?]:
CCOc1ccccc1n2c(=O)c3ccccc3nc2C(C)NCC(C)C
InChi [?]:
InChI=1/C22H27N3O2/c1-5-27-20-13-9-8-12-19(20)25-21(16(4)23-14-15(2)3)24-18-11-7-6-10-17(18)22(25)26/h6-13,15-16,23H,5,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,27,22,2,15,16,7,6,14,17,8,5,24,25,21,13,18,9,4,20,11,23,19,10,12,3/E:(2,3)/rA:27cCCOCCCCCCNCOCCCCCCNCCCNCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s10d19;s20;s21;s21;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2094 |
Area: | 589.613 |
Solvation: | -3.53092 |
Coulombic: | -40.6935 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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