2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 434150
• 分子式: C21H32ClN3O3
• 平均质量: 409.95008
• 单一同位素质量: 409.21321958
• SMILES: N1(CC(=O)N(CCCN2CCOCC2)C)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(CC(=O)N(CCCN2CCOCC2)C)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C21H32ClN3O3/c1-3-19-15-25(14-17-5-6-18(22)13-20(17)28-19)16-21(26)23(2)7-4-8-24-9-11-27-12-10-24/h5-6,13,19H,3-4,7-12,14-16H2,1-2H3
• InChIKey: KBGOJXBWYUMWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17101517
• LogD (pH = 7.4): 1.9367919
• Log P: 2.107085
• 摩尔折射率: 112.5017 cm^3
• 极化性: 43.996807 Å^3

Provided by Chembridge

• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -0.91