N-(2-cyclobutyl-1-methyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-7-yl)oxolane-2-carboxamide

• ChemBase编号: 634799
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1Cc3c(scc3)CC1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C25H28N4O3S/c1-28-22-18(26-23(28)15-4-2-5-15)12-17(13-19(22)27-24(30)20-6-3-10-32-20)25(31)29-9-7-21-16(14-29)8-11-33-21/h8,11-13,15,20H,2-7,9-10,14H2,1H3,(H,27,30)
• InChIKey: NUWZGAKSAQTGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclobutyl-1-methyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-7-yl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-cyclobutyl-3-methyl-6-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-4-yl)oxolane-2-carboxamide
• 别名: N-[2-cyclobutyl-5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-methyl-1H-benzimidazol-7-yl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.459476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3364148
• LogD (pH = 7.4): 3.484852
• Log P: 3.4871876
• 摩尔折射率: 128.7031 cm^3
• 极化性: 49.21554 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.42
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4