N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 720202
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)N(CC2Oc3c(OC2)cccc3)C)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H20N4O3/c1-23(12-16-13-26-18-5-3-4-6-19(18)27-16)20(25)14-7-8-17(21-9-14)15-10-22-24(2)11-15/h3-11,16H,12-13H2,1-2H3
• InChIKey: FTWRVVDLEYYWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8888535
• LogD (pH = 7.4): 1.8891187
• Log P: 1.889122
• 摩尔折射率: 111.1571 cm^3
• 极化性: 39.3737 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4