N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-6-oxo-N-(propan-2-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 831376
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C(C)C)cn(c(=O)cc1)C
• Canonical SMILES: CC(N(C(=O)c1ccc(=O)n(c1)C)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H22N2O4/c1-13(2)21(19(23)14-8-9-18(22)20(3)10-14)11-15-12-24-16-6-4-5-7-17(16)25-15/h4-10,13,15H,11-12H2,1-3H3
• InChIKey: ZEXOPNINANDPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-6-oxo-N-(propan-2-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4640028
• LogD (pH = 7.4): 1.4640048
• Log P: 1.4640048
• 摩尔折射率: 94.4408 cm^3
• 极化性: 36.113358 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4