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

• ChemBase编号: 412224
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc(c(cc4)OC)O)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)O)OC)CC
• InChI: InChI=1S/C28H39N3O4/c1-4-31(5-2)28(33)23-7-6-12-29(19-23)17-21-8-10-26-24(15-21)20-30(13-14-35-26)18-22-9-11-27(34-3)25(32)16-22/h8-11,15-16,23,32H,4-7,12-14,17-20H2,1-3H3
• InChIKey: XUKFWSXXEMQEQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.88228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64140344
• LogD (pH = 7.4): 2.0000656
• Log P: 3.1367183
• 摩尔折射率: 140.035 cm^3
• 极化性: 54.138733 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.54
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5