N-cyclohexyl-4-[(dimethylamino)methyl]-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 529429
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: C(=O)(N(Cc1cscc1)C1CCCCC1)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)N(C1CCCCC1)Cc1cscc1)C
• InChI: InChI=1S/C21H28N2OS/c1-22(2)14-17-8-10-19(11-9-17)21(24)23(15-18-12-13-25-16-18)20-6-4-3-5-7-20/h8-13,16,20H,3-7,14-15H2,1-2H3
• InChIKey: AGIMVHXSYGZVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[(dimethylamino)methyl]-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-cyclohexyl-4-[(dimethylamino)methyl]-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-cyclohexyl-4-[(dimethylamino)methyl]-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5514017
• LogD (pH = 7.4): 3.2789676
• Log P: 4.5168204
• 摩尔折射率: 106.2051 cm^3
• 极化性: 40.61274 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6