1-(4,5-dimethylthiophene-2-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase编号: 540287
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: c1(sc(c(c1)C)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1sc(c(c1)C)C)C
• InChI: InChI=1S/C15H24N2OS/c1-11-10-14(19-12(11)2)15(18)17-8-5-6-13(7-9-17)16(3)4/h10,13H,5-9H2,1-4H3
• InChIKey: SRXKCWXQYFBXDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5492006
• LogD (pH = 7.4): 0.5226992
• Log P: 2.8875706
• 摩尔折射率: 82.0129 cm^3
• 极化性: 30.876816 Å^3
• 极化表面积: 23.55 Å^2