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

• ChemBase编号: 686635
• 分子式: C14H8ClF3N2OS
• 平均质量: 344.7393296
• 单一同位素质量: 343.99979623
• SMILES: n1(c(=O)c2c(nc1)c(C(F)(F)F)ccc2)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)Cn1cnc2c(c1=O)cccc2C(F)(F)F
• InChI: InChI=1S/C14H8ClF3N2OS/c15-11-5-4-8(22-11)6-20-7-19-12-9(13(20)21)2-1-3-10(12)14(16,17)18/h1-5,7H,6H2
• InChIKey: VZWOVXXFRSCYBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.233656
• LogD (pH = 7.4): 4.233661
• Log P: 4.2336617
• 摩尔折射率: 79.237 cm^3
• 极化性: 28.320583 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.82
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2