1-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 382142
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N(Cc1cscc1)Cc1cnccc1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H25N3OS/c1-21-10-4-2-3-7-18(21)19(23)22(14-17-8-11-24-15-17)13-16-6-5-9-20-12-16/h5-6,8-9,11-12,15,18H,2-4,7,10,13-14H2,1H3
• InChIKey: GUTSYZWXZMHQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)azepane-2-carboxamide
• 别名: 1-methyl-N-(3-pyridinylmethyl)-N-(3-thienylmethyl)-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29639047
• LogD (pH = 7.4): 2.1039238
• Log P: 2.8271692
• 摩尔折射率: 98.3507 cm^3
• 极化性: 38.086983 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5