1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 422437
• 分子式: C30H28N4O3S
• 平均质量: 524.63332
• 单一同位素质量: 524.18821178
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OCc2ncccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2)Cn1nc(cc1C)C
• InChI: InChI=1S/C30H28N4O3S/c1-20-13-21(2)34(32-20)17-29(35)33-11-12-36-30-23(16-33)14-22(26-19-38-28-9-4-3-8-25(26)28)15-27(30)37-18-24-7-5-6-10-31-24/h3-10,13-15,19H,11-12,16-18H2,1-2H3
• InChIKey: CIJRCGWMHVPDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-(2-pyridinylmethoxy)-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): 4.189168
• LogD (pH = 7.4): 4.1994267
• Log P: 4.1995587
• 摩尔折射率: 158.3826 cm^3
• 极化性: 58.94613 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 5.64
• LOG S: -7.89
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6