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

• ChemBase编号: 334235
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4ccc(NC(=O)C)cc4)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)NC(=O)C)CC
• InChI: InChI=1S/C29H40N4O3/c1-4-33(5-2)29(35)25-7-6-14-31(20-25)19-24-10-13-28-26(17-24)21-32(15-16-36-28)18-23-8-11-27(12-9-23)30-22(3)34/h8-13,17,25H,4-7,14-16,18-21H2,1-3H3,(H,30,34)
• InChIKey: IJKVSTZYHQNDKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5854445
• LogD (pH = 7.4): 1.5527021
• Log P: 3.0720701
• 摩尔折射率: 146.4539 cm^3
• 极化性: 55.89799 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 3.9
• LOG S: -3.6
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6