1-[7-(3-chlorophenyl)-9-(oxan-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: 685789
• 分子式: C28H32ClN3O4
• 平均质量: 510.02438
• 单一同位素质量: 509.2081342
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H32ClN3O4/c1-19-12-20(2)32(30-19)17-27(33)31-9-11-35-28-23(16-31)13-22(21-6-5-7-24(29)14-21)15-26(28)36-18-25-8-3-4-10-34-25/h5-7,12-15,25H,3-4,8-11,16-18H2,1-2H3
• InChIKey: UJNMDXOHWTZZHX-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-(3,5-dimethyl-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-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 4.199946
• LogD (pH = 7.4): 4.2024317
• Log P: 4.2024636
• 摩尔折射率: 150.7695 cm^3
• 极化性: 55.10858 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.38
• LOG S: -7.18
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6