N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 781856
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(nc(c2c(C)cccc2)ccc1C(=O)NCC1Oc2c(OC1)cccc2)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-16-8-4-5-9-18(16)20-13-12-19(23(26-20)27(2)3)24(28)25-14-17-15-29-21-10-6-7-11-22(21)30-17/h4-13,17H,14-15H2,1-3H3,(H,25,28)
• InChIKey: PKQPAVMZAZHOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(dimethylamino)-6-(2-methylphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.318625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4179306
• LogD (pH = 7.4): 4.4530416
• Log P: 4.453509
• 摩尔折射率: 117.1403 cm^3
• 极化性: 45.550926 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 5.42
• LOG S: -6.58
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4