2-[1-(4-ethyl-5-methylthiophene-3-carbonyl)-1,4-diazepan-6-yl]acetic acid

• ChemBase编号: 586130
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: c1(C(=O)N2CC(CC(=O)O)CNCC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCNCC(C1)CC(=O)O
• InChI: InChI=1S/C15H22N2O3S/c1-3-12-10(2)21-9-13(12)15(20)17-5-4-16-7-11(8-17)6-14(18)19/h9,11,16H,3-8H2,1-2H3,(H,18,19)
• InChIKey: AEGDTFUJCDCSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-ethyl-5-methylthiophene-3-carbonyl)-1,4-diazepan-6-yl]acetic acid
• IUPAC传统名: [1-(4-ethyl-5-methylthiophene-3-carbonyl)-1,4-diazepan-6-yl]acetic acid
• 别名: {1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.269127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7051619
• LogD (pH = 7.4): -0.6992304
• Log P: -0.6909649
• 摩尔折射率: 83.0377 cm^3
• 极化性: 31.441654 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.63
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4