1-[(4-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 594397
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4ccccc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccccc1)CC
• InChI: InChI=1S/C27H37N3O2/c1-3-30(4-2)27(31)24-11-8-14-28(20-24)19-23-12-13-26-25(17-23)21-29(15-16-32-26)18-22-9-6-5-7-10-22/h5-7,9-10,12-13,17,24H,3-4,8,11,14-16,18-21H2,1-2H3
• InChIKey: RBICZGAHVDWGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-benzyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-[(4-benzyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0865724
• LogD (pH = 7.4): 2.1938655
• Log P: 3.83436
• 摩尔折射率: 131.5909 cm^3
• 极化性: 51.04119 Å^3
• 极化表面积: 36.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -2.54
• 极化表面积: 36.02 Å^2