1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 364075
• 分子式: C30H34N4O5
• 平均质量: 530.61476
• 单一同位素质量: 530.25292021
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)CCn1nc(cc1C)C)C3)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1nc(cc1C)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C30H34N4O5/c1-18-11-25(31-29-24(18)15-23(36-4)16-26(29)37-5)21-13-22-17-33(9-10-39-30(22)27(14-21)38-6)28(35)7-8-34-20(3)12-19(2)32-34/h11-16H,7-10,17H2,1-6H3
• InChIKey: SIGAGPBBJNHWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 7-(6,8-dimethoxy-4-methyl-2-quinolinyl)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 5.05
• LOG S: -6.58
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8

JChem

• LogD (pH = 5.5): 3.709714
• LogD (pH = 7.4): 3.7138054
• Log P: 3.713858
• 摩尔折射率: 159.3253 cm^3
• 极化性: 59.33425 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子供体: 0
• 质子受体: 7