3-methyl-7-[2-(thiophen-2-yl)azetidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 614996
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C17H15N3O2S/c1-19-10-18-13-9-11(4-5-12(13)17(19)22)16(21)20-7-6-14(20)15-3-2-8-23-15/h2-5,8-10,14H,6-7H2,1H3
• InChIKey: WZOHSLJQOOMQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(thiophen-2-yl)azetidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[2-(thiophen-2-yl)azetidine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-{[2-(2-thienyl)azetidin-1-yl]carbonyl}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): 1.8316267
• LogD (pH = 7.4): 1.8319623
• Log P: 1.8319666
• 摩尔折射率: 90.737 cm^3
• 极化性: 32.731785 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2