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

• ChemBase编号: 664134
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)c(nc(s1)C)C
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C14H23N3OS/c1-10-13(19-11(2)15-10)14(18)17-8-6-5-7-12(9-17)16(3)4/h12H,5-9H2,1-4H3/t12-/m0/s1
• InChIKey: WCHAEGJKUIQJOS-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9548124
• LogD (pH = 7.4): -0.3608367
• Log P: 1.2456831
• 摩尔折射率: 78.7858 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: 0.56
• LOG S: -1.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2