N-(cyclobutylmethyl)-7-acetamido-N-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 862066
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(CC1OCCC1)CC1CCC1)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C27H33N5O3/c1-19(33)30-25-15-21(27(34)32(16-20-6-4-7-20)17-23-9-5-13-35-23)14-24-26(25)31(18-29-24)12-10-22-8-2-3-11-28-22/h2-3,8,11,14-15,18,20,23H,4-7,9-10,12-13,16-17H2,1H3,(H,30,33)
• InChIKey: DEZXRKPZVTYSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-7-acetamido-N-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-7-acetamido-N-(oxolan-2-ylmethyl)-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(cyclobutylmethyl)-1-[2-(2-pyridinyl)ethyl]-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1637995
• LogD (pH = 7.4): 2.4825606
• Log P: 2.487903
• 摩尔折射率: 135.0306 cm^3
• 极化性: 52.232388 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.68
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9