7-cyclobutaneamido-N-(furan-2-ylmethyl)-N,1-dimethyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 354744
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N(Cc1occc1)C)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C25H25N5O3/c1-29(15-19-7-4-12-33-19)25(32)18-13-20-22(21(14-18)28-24(31)17-5-3-6-17)30(2)23(27-20)16-8-10-26-11-9-16/h4,7-14,17H,3,5-6,15H2,1-2H3,(H,28,31)
• InChIKey: JGMIUEYJWHYSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-N-(furan-2-ylmethyl)-N,1-dimethyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-N-(furan-2-ylmethyl)-N,1-dimethyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-N-(2-furylmethyl)-N,1-dimethyl-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.24594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7943568
• LogD (pH = 7.4): 2.8345196
• Log P: 2.8350654
• 摩尔折射率: 135.5484 cm^3
• 极化性: 48.423717 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.62
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6