2-cyclobutyl-1-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 351335
• 分子式: C28H41N5O3
• 平均质量: 495.65684
• 单一同位素质量: 495.3209402
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCC1CCN(CC(C)C)CC1)c2)C1CCC1)C
• Canonical SMILES: CC(CN1CCC(CC1)CNC(=O)c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)C
• InChI: InChI=1S/C28H41N5O3/c1-18(2)17-33-11-9-19(10-12-33)16-29-27(34)21-14-22-25(32(3)26(30-22)20-6-4-7-20)23(15-21)31-28(35)24-8-5-13-36-24/h14-15,18-20,24H,4-13,16-17H2,1-3H3,(H,29,34)(H,31,35)
• InChIKey: YRSJZHUJIGVHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-7-(oxolane-2-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-cyclobutyl-1-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-7-(oxolane-2-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 2-cyclobutyl-N-[(1-isobutyl-4-piperidinyl)methyl]-1-methyl-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.47327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29517996
• LogD (pH = 7.4): 0.7990172
• Log P: 3.1581542
• 摩尔折射率: 142.8972 cm^3
• 极化性: 55.380898 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.15
• LOG S: -6.3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7