N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase编号: 505132
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCn1c(nc2c1cccc2)CO
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC1C=CS(=O)(=O)C1)cccc2
• InChI: InChI=1S/C15H17N3O4S/c19-9-14-17-12-3-1-2-4-13(12)18(14)7-5-15(20)16-11-6-8-23(21,22)10-11/h1-4,6,8,11,19H,5,7,9-10H2,(H,16,20)
• InChIKey: WECLUGVNQWQQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.435508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0330222
• LogD (pH = 7.4): -0.98369545
• Log P: -0.9830254
• 摩尔折射率: 83.9721 cm^3
• 极化性: 34.42808 Å^3
• 极化表面积: 101.29 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: 2
• Log P: -0.61
• LOG S: -2.44
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5