N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 736916
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H28N2O5/c1-17-14-21(29)25(18(2)28(17)13-12-19-8-4-5-9-22(19)31-3)26(30)27-15-20-16-32-23-10-6-7-11-24(23)33-20/h4-11,14,20H,12-13,15-16H2,1-3H3,(H,27,30)
• InChIKey: IFHNFFCEXNENIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.799367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2950048
• LogD (pH = 7.4): 3.295005
• Log P: 3.295005
• 摩尔折射率: 127.8899 cm^3
• 极化性: 48.140125 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.95
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6