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

• ChemBase编号: 756355
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C(=O)Cn2nccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cn1cccn1
• InChI: InChI=1S/C26H28ClN3O4/c27-22-6-3-5-19(14-22)20-13-21-16-29(25(31)17-30-9-4-8-28-30)10-12-33-26(21)24(15-20)34-18-23-7-1-2-11-32-23/h3-6,8-9,13-15,23H,1-2,7,10-12,16-18H2
• InChIKey: YDRRGXVBSCVSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-(1H-pyrazol-1-ylacetyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 3.8714197
• LogD (pH = 7.4): 3.8715308
• Log P: 3.871532
• 摩尔折射率: 141.0283 cm^3
• 极化性: 51.586388 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.88
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6