1-(dimethyl-1,3-thiazole-5-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase编号: 512566
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C14H23N3OS/c1-10-13(19-11(2)15-10)14(18)17-8-5-6-12(7-9-17)16(3)4/h12H,5-9H2,1-4H3
• InChIKey: LZMVONPMVZSDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-N,N-dimethylazepan-4-amine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5757866
• LogD (pH = 7.4): -1.5037984
• Log P: 0.86107415
• 摩尔折射率: 79.0502 cm^3
• 极化性: 30.014362 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2