methyl 3-({[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate

• ChemBase编号: 317350
• 分子式: C21H23NO6S
• 平均质量: 417.47542
• 单一同位素质量: 417.12460846
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)CCC(=O)OC)cc2)cc1)C
• Canonical SMILES: COC(=O)CCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H23NO6S/c1-27-21(24)10-9-20(23)22-13-17-12-16-11-15(5-8-19(16)28-17)14-3-6-18(7-4-14)29(2,25)26/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: VCGKQWUWPLJWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• 别名: methyl 4-[({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amino]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.247911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3953836
• LogD (pH = 7.4): 1.3953836
• Log P: 1.3953836
• 摩尔折射率: 107.6968 cm^3
• 极化性: 43.909927 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.49
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6