4-(4-chlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase编号: 391375
• 分子式: C24H29ClN2O2
• 平均质量: 412.95226
• 单一同位素质量: 412.19175586
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)Cc2c(OCC1)ccc(c2)CN1CCCC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCCC1
• InChI: InChI=1S/C24H29ClN2O2/c25-22-9-6-19(7-10-22)4-3-5-24(28)27-14-15-29-23-11-8-20(16-21(23)18-27)17-26-12-1-2-13-26/h6-11,16H,1-5,12-15,17-18H2
• InChIKey: GUWKZYXPLNIDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• 别名: 4-[4-(4-chlorophenyl)butanoyl]-7-(1-pyrrolidinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.42
• 极化表面积: 32.78 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3997945
• LogD (pH = 7.4): 3.075161
• Log P: 4.4870567
• 摩尔折射率: 118.1785 cm^3
• 极化性: 45.826553 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6