N,N-dimethyl-3-[4-(thiophen-2-yl)butanamido]azepane-1-carboxamide

• ChemBase编号: 390481
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: C(=O)(N1CC(NC(=O)CCCc2sccc2)CCCC1)N(C)C
• Canonical SMILES: O=C(NC1CCCCN(C1)C(=O)N(C)C)CCCc1cccs1
• InChI: InChI=1S/C17H27N3O2S/c1-19(2)17(22)20-11-4-3-7-14(13-20)18-16(21)10-5-8-15-9-6-12-23-15/h6,9,12,14H,3-5,7-8,10-11,13H2,1-2H3,(H,18,21)
• InChIKey: UWILXINJQNQYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(thiophen-2-yl)butanamido]azepane-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(thiophen-2-yl)butanamido]azepane-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(2-thienyl)butanoyl]amino}azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.718732
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0992246
• LogD (pH = 7.4): 2.0992248
• Log P: 2.0992248
• 摩尔折射率: 92.903 cm^3
• 极化性: 35.76343 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.51
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5