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

• ChemBase编号: 529268
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4c(OC)cccc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccccc1OC)CC
• InChI: InChI=1S/C28H39N3O3/c1-4-31(5-2)28(32)24-10-8-14-29(20-24)18-22-12-13-27-25(17-22)21-30(15-16-34-27)19-23-9-6-7-11-26(23)33-3/h6-7,9,11-13,17,24H,4-5,8,10,14-16,18-21H2,1-3H3
• InChIKey: YJVMMTZUEBREPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({4-[(2-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-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[4-(2-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): -0.7257013
• LogD (pH = 7.4): 2.2362235
• Log P: 3.6766884
• 摩尔折射率: 138.0541 cm^3
• 极化性: 53.54287 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: 4.8
• LOG S: -3.31
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5