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

• ChemBase编号: 438101
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc(O)ccc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc(c1)O)CC
• InChI: InChI=1S/C27H37N3O3/c1-3-30(4-2)27(32)23-8-6-12-28(19-23)18-22-10-11-26-24(15-22)20-29(13-14-33-26)17-21-7-5-9-25(31)16-21/h5,7,9-11,15-16,23,31H,3-4,6,8,12-14,17-20H2,1-2H3
• InChIKey: XAINMFHFEMQEPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.496142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78490067
• LogD (pH = 7.4): 2.10839
• Log P: 3.210199
• 摩尔折射率: 133.5718 cm^3
• 极化性: 51.626038 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -2.9
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5