N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 356192
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H25N3OS/c1-11-12(2)20-14(17-11)8-9-16-15(19)13-7-5-4-6-10-18(13)3/h13H,4-10H2,1-3H3,(H,16,19)
• InChIKey: ILEZVXFMCBFENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.476277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5852877
• LogD (pH = 7.4): 1.1896257
• Log P: 2.0624533
• 摩尔折射率: 82.7751 cm^3
• 极化性: 32.047882 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4