N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,6-trimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 645817
• 分子式: C27H26N2O4S
• 平均质量: 474.57134
• 单一同位素质量: 474.16132832
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1C)CC1COc2c(O1)cccc2)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H26N2O4S/c1-17-12-22(30)26(27(31)28(3)15-21-13-19-8-4-7-11-25(19)34-21)18(2)29(17)14-20-16-32-23-9-5-6-10-24(23)33-20/h4-13,20H,14-16H2,1-3H3
• InChIKey: XXPPTKIJVFWXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,6-trimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,6-trimethyl-4-oxopyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,6-trimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3961554
• LogD (pH = 7.4): 4.3961554
• Log P: 4.3961554
• 摩尔折射率: 134.6926 cm^3
• 极化性: 51.855045 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.35
• LOG S: -5.43
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5