2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 338878
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: C(=O)(N1CCN(C(C(=O)O)c2ccc(SC)cc2)CCC1)c1occc1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCCN(CC1)C(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C19H22N2O4S/c1-26-15-7-5-14(6-8-15)17(19(23)24)20-9-3-10-21(12-11-20)18(22)16-4-2-13-25-16/h2,4-8,13,17H,3,9-12H2,1H3,(H,23,24)
• InChIKey: DKRQXYXBNITHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: [4-(furan-2-carbonyl)-1,4-diazepan-1-yl][4-(methylsulfanyl)phenyl]acetic acid
• 别名: [4-(2-furoyl)-1,4-diazepan-1-yl][4-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5087346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39371166
• LogD (pH = 7.4): -0.539928
• Log P: -0.39216775
• 摩尔折射率: 101.4376 cm^3
• 极化性: 38.732864 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5