7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 828429
• 分子式: C25H28ClNO4
• 平均质量: 441.94712
• 单一同位素质量: 441.17068606
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)C1CC1
• InChI: InChI=1S/C25H28ClNO4/c26-21-5-3-4-18(13-21)19-12-20-15-27(25(28)17-7-8-17)9-11-30-24(20)23(14-19)31-16-22-6-1-2-10-29-22/h3-5,12-14,17,22H,1-2,6-11,15-16H2
• InChIKey: DFPNDXHJASGJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(cyclopropylcarbonyl)-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): 4.5488935
• LogD (pH = 7.4): 4.5488935
• Log P: 4.5488935
• 摩尔折射率: 120.0252 cm^3
• 极化性: 48.134598 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.84
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5