2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 637924
• 分子式: C22H32ClN3O3
• 平均质量: 421.96078
• 单一同位素质量: 421.21321958
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(Cl)cc2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H32ClN3O3/c1-17-13-25(14-18-12-19(23)4-5-20(18)29-17)15-21(27)24-16-22(6-2-3-7-22)26-8-10-28-11-9-26/h4-5,12,17H,2-3,6-11,13-16H2,1H3,(H,24,27)
• InChIKey: PMMFHBWJTWTGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}acetamide
• 别名: 2-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.8192215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62522745
• LogD (pH = 7.4): 2.3599558
• Log P: 2.5793974
• 摩尔折射率: 114.5184 cm^3
• 极化性: 45.10329 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 4.51
• LOG S: -2.65
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5