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

• ChemBase编号: 586968
• 分子式: C27H38N4O3S
• 平均质量: 498.68062
• 单一同位素质量: 498.2664621
• SMILES: c1(sc(cc1)CN1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)N(CC)CC)CCC1)NC(=O)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(s1)NC(=O)C)CC
• InChI: InChI=1S/C27H38N4O3S/c1-4-31(5-2)27(33)22-7-6-12-29(17-22)16-21-8-10-25-23(15-21)18-30(13-14-34-25)19-24-9-11-26(35-24)28-20(3)32/h8-11,15,22H,4-7,12-14,16-19H2,1-3H3,(H,28,32)
• InChIKey: AMVOWMNDMFYAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(5-acetamidothiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(5-acetamidothiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-[(4-{[5-(acetylamino)-2-thienyl]methyl}-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: 11.177202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0900439
• LogD (pH = 7.4): 1.7448753
• Log P: 3.1509476
• 摩尔折射率: 142.5037 cm^3
• 极化性: 54.559036 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: 3.73
• LOG S: -3.46
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6