3-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 440183
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1Cc2c(OCC1)ccc(c2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C20H27ClN2O3/c21-17-5-6-18-16(11-17)13-22(9-10-26-18)14-20(25)7-2-8-23(19(20)24)12-15-3-1-4-15/h5-6,11,15,25H,1-4,7-10,12-14H2
• InChIKey: CWLVMNJRBUFICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1-(cyclobutylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]-1-(cyclobutylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4418955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72919494
• LogD (pH = 7.4): 2.2785842
• Log P: 2.5366395
• 摩尔折射率: 101.6862 cm^3
• 极化性: 39.828754 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4