N-[(2-chlorophenyl)methyl]-3-methyl-4-oxo-N-(prop-2-en-1-yl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 559151
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1c(Cl)cccc1)CC=C)cc2
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H18ClN3O2/c1-3-10-24(12-15-6-4-5-7-17(15)21)19(25)14-8-9-16-18(11-14)22-13-23(2)20(16)26/h3-9,11,13H,1,10,12H2,2H3
• InChIKey: CMYILLAKGGNTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-methyl-4-oxo-N-(prop-2-en-1-yl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-methyl-4-oxo-N-(prop-2-en-1-yl)quinazoline-7-carboxamide
• 别名: N-allyl-N-(2-chlorobenzyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3058379
• LogD (pH = 7.4): 3.3061736
• Log P: 3.3061779
• 摩尔折射率: 105.248 cm^3
• 极化性: 38.245552 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.38
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5