6-chloro-8-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 574380
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)Cl)C)C1C(=O)N(CC1)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(=O)n(cn2)C1CCN(C1=O)C
• InChI: InChI=1S/C14H14ClN3O2/c1-8-5-9(15)6-10-12(8)16-7-18(13(10)19)11-3-4-17(2)14(11)20/h5-7,11H,3-4H2,1-2H3
• InChIKey: VSIUYDHGARJEMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.311409
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2839541
• LogD (pH = 7.4): 1.2846588
• Log P: 1.2846678
• 摩尔折射率: 77.984 cm^3
• 极化性: 28.371117 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.8
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1