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

• ChemBase编号: 648215
• 分子式: C29H32N4O4
• 平均质量: 500.58878
• 单一同位素质量: 500.24235552
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C(=O)CCn1nc(cc1C)C)C3)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1nc(cc1C)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C29H32N4O4/c1-18-13-24(30-28-23(18)7-6-8-25(28)35-4)21-15-22-17-32(11-12-37-29(22)26(16-21)36-5)27(34)9-10-33-20(3)14-19(2)31-33/h6-8,13-16H,9-12,17H2,1-5H3
• InChIKey: VYXDWPWNGOFIRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.867554
• LogD (pH = 7.4): 3.8714788
• Log P: 3.871529
• 摩尔折射率: 152.8621 cm^3
• 极化性: 56.82903 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.77
• LOG S: -6.5
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4