3-[(5-chlorothiophen-2-yl)methyl]-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 435311
• 分子式: C14H11ClN2OS
• 平均质量: 290.76794
• 单一同位素质量: 290.02806166
• SMILES: n1(c(=O)c2c(nc1)c(ccc2)C)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)Cn1cnc2c(c1=O)cccc2C
• InChI: InChI=1S/C14H11ClN2OS/c1-9-3-2-4-11-13(9)16-8-17(14(11)18)7-10-5-6-12(15)19-10/h2-6,8H,7H2,1H3
• InChIKey: WTJGHKGQEYWUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-chlorothiophen-2-yl)methyl]-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(5-chlorothiophen-2-yl)methyl]-8-methylquinazolin-4-one
• 别名: 3-[(5-chloro-2-thienyl)methyl]-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8682642
• LogD (pH = 7.4): 3.8692222
• Log P: 3.8692343
• 摩尔折射率: 78.3045 cm^3
• 极化性: 28.78847 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.04
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2