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

• ChemBase编号: 345292
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NC(C)(C)C)c2)C1CCC1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(cc2c1n(C)c(n2)C1CCC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H30N4O3/c1-22(2,3)25-20(27)14-11-15-18(26(4)19(23-15)13-7-5-8-13)16(12-14)24-21(28)17-9-6-10-29-17/h11-13,17H,5-10H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: BCZZXICTJRMHFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.459769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.484661
• LogD (pH = 7.4): 2.6378043
• Log P: 2.6402283
• 摩尔折射率: 112.6895 cm^3
• 极化性: 43.535072 Å^3
• 极化表面积: 85.25 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: 3.25
• LOG S: -5.82
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5