{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}(2,3-dihydro-1-benzofuran-5-ylmethyl)amine

• ChemBase编号: 727891
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(c2c(CNCc3cc4c(OCC4)cc3)cccn2)cnc2c1cccc2
• Canonical SMILES: c1cnc(c(c1)CNCc1ccc2c(c1)CCO2)n1cnc2c1cccc2
• InChI: InChI=1S/C22H20N4O/c1-2-6-20-19(5-1)25-15-26(20)22-18(4-3-10-24-22)14-23-13-16-7-8-21-17(12-16)9-11-27-21/h1-8,10,12,15,23H,9,11,13-14H2
• InChIKey: VNWVNLNUVCLXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}(2,3-dihydro-1-benzofuran-5-ylmethyl)amine
• IUPAC传统名: {[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}(2,3-dihydro-1-benzofuran-5-ylmethyl)amine
• 别名: 1-[2-(1H-benzimidazol-1-yl)-3-pyridinyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5835413
• LogD (pH = 7.4): 2.271108
• Log P: 3.682963
• 摩尔折射率: 115.7521 cm^3
• 极化性: 41.74781 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.07
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5