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

• ChemBase编号: 419367
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(c(CNC(=O)c2cc3c(OCO3)cc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H18N2O4/c1-14-5-2-3-7-17(14)27-21-16(6-4-10-22-21)12-23-20(24)15-8-9-18-19(11-15)26-13-25-18/h2-11H,12-13H2,1H3,(H,23,24)
• InChIKey: KHYZUUVTFLGLPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.785697
• LogD (pH = 7.4): 3.7857616
• Log P: 3.7857625
• 摩尔折射率: 99.8512 cm^3
• 极化性: 38.2578 Å^3
• 极化表面积: 69.68 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: 2.99
• LOG S: -4.4
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5