1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 507658
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: C(=O)(N(Cc1sc(cc1)C)Cc1ncccc1)C1N(C)CCCCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CCCCCN1C)Cc1ccccn1
• InChI: InChI=1S/C20H27N3OS/c1-16-10-11-18(25-16)15-23(14-17-8-5-6-12-21-17)20(24)19-9-4-3-7-13-22(19)2/h5-6,8,10-12,19H,3-4,7,9,13-15H2,1-2H3
• InChIKey: CUCLPGVKWXHQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)azepane-2-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(2-pyridinylmethyl)-2-azepanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 102.6689 cm^3
• 极化性: 39.851913 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3952831
• LogD (pH = 7.4): 3.137344
• Log P: 3.6869411

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.85