6-chloro-8-methyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 432362
• 分子式: C11H9ClN6O
• 平均质量: 276.68176
• 单一同位素质量: 276.05263662
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)Cc1nnn[nH]1
• Canonical SMILES: Clc1cc(C)c2c(c1)c(=O)n(cn2)Cc1nnn[nH]1
• InChI: InChI=1S/C11H9ClN6O/c1-6-2-7(12)3-8-10(6)13-5-18(11(8)19)4-9-14-16-17-15-9/h2-3,5H,4H2,1H3,(H,14,15,16,17)
• InChIKey: OHIAQXXGCDCGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-8-methyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-8-methyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinazolin-4-one
• 别名: 6-chloro-8-methyl-3-(1H-tetrazol-5-ylmethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 4.1003265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09006825
• LogD (pH = 7.4): -0.48384625
• Log P: 0.9414901
• 摩尔折射率: 73.8423 cm^3
• 极化性: 25.257927 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.78
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2