N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 712651
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCCOCc1ccc(Cl)cc1)cc2
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H18ClN3O3/c1-23-12-22-17-10-14(4-7-16(17)19(23)25)18(24)21-8-9-26-11-13-2-5-15(20)6-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)
• InChIKey: IONLWXPJISHEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 极化性: 37.366383 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.928197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3039286
• LogD (pH = 7.4): 2.304272
• Log P: 2.3042765
• 摩尔折射率: 102.2321 cm^3

Provided by Chembridge

• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.68