4-(4-ethyl-5-methylthiophene-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 759336
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H28N2O3S/c1-3-15-14(2)24-10-16(15)17(21)20-8-9-23-13-18(22,12-20)11-19-6-4-5-7-19/h10,22H,3-9,11-13H2,1-2H3
• InChIKey: GVNLQVZNNAIDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-5-methylthiophene-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(4-ethyl-5-methylthiophene-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0650792
• LogD (pH = 7.4): 0.50973666
• Log P: 2.1549063
• 摩尔折射率: 97.2208 cm^3
• 极化性: 37.010365 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.19
• LOG S: -2.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4