6-chloro-8-methyl-3-[1-(pyridin-3-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 449398
• 分子式: C17H16ClN3O
• 平均质量: 313.78144
• 单一同位素质量: 313.09818983
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)Cl)C)C(Cc1cnccc1)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(=O)n(cn2)C(Cc1cccnc1)C
• InChI: InChI=1S/C17H16ClN3O/c1-11-6-14(18)8-15-16(11)20-10-21(17(15)22)12(2)7-13-4-3-5-19-9-13/h3-6,8-10,12H,7H2,1-2H3
• InChIKey: OEVYHESTCZKWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.185871
• LogD (pH = 7.4): 3.276602
• Log P: 3.277921
• 摩尔折射率: 89.2716 cm^3
• 极化性: 32.833366 Å^3
• 极化表面积: 45.56 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.48
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3