N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide

• ChemBase编号: 432653
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCO)C1N(C)CCCCC1
• Canonical SMILES: OCCN(C(=O)C1CCCCCN1C)Cc1sccc1C
• InChI: InChI=1S/C16H26N2O2S/c1-13-7-11-21-15(13)12-18(9-10-19)16(20)14-6-4-3-5-8-17(14)2/h7,11,14,19H,3-6,8-10,12H2,1-2H3
• InChIKey: VLJLZCYLXGDBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-N-[(3-methyl-2-thienyl)methyl]azepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09774071
• LogD (pH = 7.4): 1.6529146
• Log P: 2.2761273
• 摩尔折射率: 87.0126 cm^3
• 极化性: 33.624435 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5