N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 474561
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H28N2O2/c1-21-10-5-3-4-9-17(21)19(22)20-13-16-11-14-7-6-8-15(14)12-18(16)23-2/h11-12,17H,3-10,13H2,1-2H3,(H,20,22)
• InChIKey: DOBYTACKCNDRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-azepanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.07
• LOG S: -4.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 93.2369 cm^3
• 极化性: 36.062305 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.460566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5666915
• LogD (pH = 7.4): 2.3403077
• Log P: 3.1662648