2-cyclobutyl-1-methyl-N-[2-(4-methylphenyl)ethyl]-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 345081
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCCc1ccc(cc1)C)c2)C1CCC1)C
• Canonical SMILES: Cc1ccc(cc1)CCNC(=O)c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1
• InChI: InChI=1S/C27H32N4O3/c1-17-8-10-18(11-9-17)12-13-28-26(32)20-15-21-24(31(2)25(29-21)19-5-3-6-19)22(16-20)30-27(33)23-7-4-14-34-23/h8-11,15-16,19,23H,3-7,12-14H2,1-2H3,(H,28,32)(H,30,33)
• InChIKey: LGIULODWMFBQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-methyl-N-[2-(4-methylphenyl)ethyl]-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-1-methyl-N-[2-(4-methylphenyl)ethyl]-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-1-methyl-N-[2-(4-methylphenyl)ethyl]-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9560232
• LogD (pH = 7.4): 4.1103773
• Log P: 4.1128244
• 摩尔折射率: 133.2927 cm^3
• 极化性: 51.20853 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.61
• LOG S: -7.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7