3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 782030
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NCC1Oc2c(c3ncccc3C)cccc2C1
• Canonical SMILES: O=C(CCn1c(C)nc2c1cccc2)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C26H26N4O2/c1-17-7-6-13-27-25(17)21-9-5-8-19-15-20(32-26(19)21)16-28-24(31)12-14-30-18(2)29-22-10-3-4-11-23(22)30/h3-11,13,20H,12,14-16H2,1-2H3,(H,28,31)
• InChIKey: GEFLORAHRFUSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-1,3-benzodiazol-1-yl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(2-methyl-1H-benzimidazol-1-yl)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.566946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1106527
• LogD (pH = 7.4): 3.7866182
• Log P: 3.8105042
• 摩尔折射率: 122.9893 cm^3
• 极化性: 50.075054 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.84
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6