4-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 417357
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O2/c1-17-9-10-21-18(2)26-25(27-22(21)14-17)29-11-5-7-20(16-29)24(30)28-12-13-31-23-8-4-3-6-19(23)15-28/h3-4,6,8-10,14,20H,5,7,11-13,15-16H2,1-2H3
• InChIKey: SZQMNCJVXLRREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(4,7-dimethylquinazolin-2-yl)piperidine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[1-(4,7-dimethyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9590058
• LogD (pH = 7.4): 4.1189036
• Log P: 4.1213884
• 摩尔折射率: 121.7581 cm^3
• 极化性: 47.311592 Å^3
• 极化表面积: 58.56 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: 4.5
• LOG S: -5.86
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2