7-cyclobutaneamido-N-[2-(furan-2-yl)ethyl]-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 482647
• 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)NCCc1occc1)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C25H25N5O3/c1-30-22-20(28-23(30)16-7-10-26-11-8-16)14-18(15-21(22)29-25(32)17-4-2-5-17)24(31)27-12-9-19-6-3-13-33-19/h3,6-8,10-11,13-15,17H,2,4-5,9,12H2,1H3,(H,27,31)(H,29,32)
• InChIKey: XKPHWLWIAWKXAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.243202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6289463
• LogD (pH = 7.4): 2.6707907
• Log P: 2.671349
• 摩尔折射率: 135.5171 cm^3
• 极化性: 48.42545 Å^3
• 极化表面积: 102.05 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: 6
• 质子供体: 2
• Log P: 3.35
• LOG S: -6.32
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7