1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 500805
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C)CC1COc2c(O1)cccc2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H31N3O5/c1-17-14-20(28)23(24(29)25-8-5-9-26-10-12-30-13-11-26)18(2)27(17)15-19-16-31-21-6-3-4-7-22(21)32-19/h3-4,6-7,14,19H,5,8-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: ODANKRCRVUPIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-N-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-N-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023909
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4037352
• LogD (pH = 7.4): 1.2635527
• Log P: 1.2996458
• 摩尔折射率: 124.0181 cm^3
• 极化性: 46.81739 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.98
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7