N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 713466
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(c(CNC(=O)c2cc3c(OCO3)cc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17N3O4/c1-13-4-6-16(11-22-13)27-20-15(3-2-8-21-20)10-23-19(24)14-5-7-17-18(9-14)26-12-25-17/h2-9,11H,10,12H2,1H3,(H,23,24)
• InChIKey: BEJYESOTZVXQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.45047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.049054
• LogD (pH = 7.4): 2.1839888
• Log P: 2.1860387
• 摩尔折射率: 97.2446 cm^3
• 极化性: 37.37625 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.56
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5