N,N-diethyl-1-({4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 585154
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4nc(ccc4)C)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc(n1)C)CC
• InChI: InChI=1S/C27H38N4O2/c1-4-31(5-2)27(32)23-9-7-13-29(18-23)17-22-11-12-26-24(16-22)19-30(14-15-33-26)20-25-10-6-8-21(3)28-25/h6,8,10-12,16,23H,4-5,7,9,13-15,17-20H2,1-3H3
• InChIKey: URLXTTUDOMGPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-({4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({4-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.88
• LOG S: -2.4
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.90849984
• LogD (pH = 7.4): 1.4812651
• Log P: 2.8295295
• 摩尔折射率: 133.5033 cm^3
• 极化性: 51.892433 Å^3
• 极化表面积: 48.91 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