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

• ChemBase编号: 404699
• 分子式: C28H38FN3O3
• 平均质量: 483.6180232
• 单一同位素质量: 483.28972031
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4cc(c(cc4)OC)F)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)F)OC)CC
• InChI: InChI=1S/C28H38FN3O3/c1-4-32(5-2)28(33)23-7-6-12-30(19-23)17-21-8-10-26-24(15-21)20-31(13-14-35-26)18-22-9-11-27(34-3)25(29)16-22/h8-11,15-16,23H,4-7,12-14,17-20H2,1-3H3
• InChIKey: HNGBILXUVZIONN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12210353
• LogD (pH = 7.4): 2.4545887
• Log P: 3.8193905
• 摩尔折射率: 138.2705 cm^3
• 极化性: 53.18341 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.53
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5