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

• ChemBase编号: 465689
• 分子式: C29H30ClNO4
• 平均质量: 492.0058
• 单一同位素质量: 491.18633613
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C29H30ClNO4/c30-25-10-6-9-22(17-25)23-16-24-19-31(28(32)15-21-7-2-1-3-8-21)12-14-34-29(24)27(18-23)35-20-26-11-4-5-13-33-26/h1-3,6-10,16-18,26H,4-5,11-15,19-20H2
• InChIKey: YSZJXMMYVBCGNG-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-phenylethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 7-(3-chlorophenyl)-4-(phenylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.603437
• LogD (pH = 7.4): 5.603437
• Log P: 5.603437
• 摩尔折射率: 137.3479 cm^3
• 极化性: 54.778156 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.8
• LOG S: -7.16
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6