7-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 556816
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCc3c(CC1)ccc(c3)OC)cc2
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C21H21N3O3/c1-23-13-22-19-12-16(4-6-18(19)21(23)26)20(25)24-9-7-14-3-5-17(27-2)11-15(14)8-10-24/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: PHSXCBLWZWZWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-3-methylquinazolin-4-one
• 别名: 7-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.14142
• LogD (pH = 7.4): 2.1417575
• Log P: 2.1417618
• 摩尔折射率: 105.8083 cm^3
• 极化性: 38.40658 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.88
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2