N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 863351
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1sc(cc1)C1OCCC1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H21N3O3S/c1-21-13-6-5-12(10-14(13)22(2)19(21)24)11-20-18(23)17-8-7-16(26-17)15-4-3-9-25-15/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,20,23)
• InChIKey: XYUMKAMOGTUCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.841152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4208596
• LogD (pH = 7.4): 2.4208596
• Log P: 2.4208596
• 摩尔折射率: 100.2666 cm^3
• 极化性: 37.747868 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 4