5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-(cyclohexylmethyl)piperidin-2-one

• ChemBase编号: 495685
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: N1(C(=O)CCC(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)C1)CC1CCCCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C22H29ClN2O3/c23-19-7-8-20-18(12-19)15-24(10-11-28-20)22(27)17-6-9-21(26)25(14-17)13-16-4-2-1-3-5-16/h7-8,12,16-17H,1-6,9-11,13-15H2
• InChIKey: TXIYEIOJPRRPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-(cyclohexylmethyl)piperidin-2-one
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-(cyclohexylmethyl)piperidin-2-one
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1-(cyclohexylmethyl)-2-piperidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.68

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2213013
• LogD (pH = 7.4): 3.2213018
• Log P: 3.2213018
• 摩尔折射率: 109.1137 cm^3
• 极化性: 42.576168 Å^3
• 极化表面积: 49.85 Å^2