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

• ChemBase编号: 458158
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: N1(CC(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)CCC1=O)C1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H25ClN2O3/c21-16-6-7-18-15(11-16)12-22(9-10-26-18)20(25)14-5-8-19(24)23(13-14)17-3-1-2-4-17/h6-7,11,14,17H,1-5,8-10,12-13H2
• InChIKey: FAILLEGUWHYYFP-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-cyclopentylpiperidin-2-one
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-cyclopentylpiperidin-2-one
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1-cyclopentyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.46172
• LogD (pH = 7.4): 2.4617205
• Log P: 2.4617205
• 摩尔折射率: 99.7819 cm^3
• 极化性: 38.90514 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2