1-[2-(2-methoxyphenyl)ethyl]-N,2,6-trimethyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 686904
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N(Cc1ccsc1)C
• InChI: InChI=1S/C23H26N2O3S/c1-16-13-20(26)22(23(27)24(3)14-18-10-12-29-15-18)17(2)25(16)11-9-19-7-5-6-8-21(19)28-4/h5-8,10,12-13,15H,9,11,14H2,1-4H3
• InChIKey: RTMGUQGUIPXXBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6489754
• LogD (pH = 7.4): 3.6489758
• Log P: 3.6489758
• 摩尔折射率: 119.7884 cm^3
• 极化性: 44.31604 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.71
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6