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

• ChemBase编号: 827394
• 分子式: C27H34ClNO4
• 平均质量: 472.01616
• 单一同位素质量: 471.21763625
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C27H34ClNO4/c1-3-19(4-2)27(30)29-11-13-32-26-22(17-29)14-21(20-8-7-9-23(28)15-20)16-25(26)33-18-24-10-5-6-12-31-24/h7-9,14-16,19,24H,3-6,10-13,17-18H2,1-2H3
• InChIKey: VRYVOQZSSLVTAY-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-ethylbutan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethylbutan-1-one
• 别名: 7-(3-chlorophenyl)-4-(2-ethylbutanoyl)-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): 5.9017563
• LogD (pH = 7.4): 5.901757
• Log P: 5.901757
• 摩尔折射率: 131.0294 cm^3
• 极化性: 52.54737 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.96
• LOG S: -6.58
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5