2-cyclobutyl-N-(3-hydroxypropyl)-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 335996
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCCCO)c2)C1CCC1)C
• Canonical SMILES: OCCCNC(=O)c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1
• InChI: InChI=1S/C21H28N4O4/c1-25-18-15(23-19(25)13-5-2-6-13)11-14(20(27)22-8-4-9-26)12-16(18)24-21(28)17-7-3-10-29-17/h11-13,17,26H,2-10H2,1H3,(H,22,27)(H,24,28)
• InChIKey: SVBABHBSGNIDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-(3-hydroxypropyl)-1-methyl-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-(3-hydroxypropyl)-1-methyl-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-N-(3-hydroxypropyl)-1-methyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.79927635
• LogD (pH = 7.4): 0.9536786
• Log P: 0.95612633
• 摩尔折射率: 110.0416 cm^3
• 极化性: 42.331154 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.78
• LOG S: -4.95
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 7