7-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 468044
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: n1(c(nc(n1)C)c1cc2c(c(=O)n(cn2)C)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)c1ccc2c(c1)ncn(c2=O)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15N5O3/c1-11-21-18(12-3-5-14-15(7-12)20-9-23(2)19(14)25)24(22-11)13-4-6-16-17(8-13)27-10-26-16/h3-9H,10H2,1-2H3
• InChIKey: SQSLZFZNBZTBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-3-methylquinazolin-4-one
• 别名: 7-[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4022865
• LogD (pH = 7.4): 2.4041266
• Log P: 2.40415
• 摩尔折射率: 110.8248 cm^3
• 极化性: 37.51915 Å^3
• 极化表面积: 81.84 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.85
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 2