N-[1-(furan-2-yl)ethyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 500355
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: CC(N(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C)c1ccco1
• InChI: InChI=1S/C28H29N3O3/c1-20-18-25(32)27(28(33)30(3)21(2)26-13-9-17-34-26)24(15-14-22-10-5-4-6-11-22)31(20)19-23-12-7-8-16-29-23/h4-13,16-18,21H,14-15,19H2,1-3H3
• InChIKey: DJCBSHXZXHTPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-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): 4.1616907
• LogD (pH = 7.4): 4.178837
• Log P: 4.17906
• 摩尔折射率: 134.815 cm^3
• 极化性: 50.54719 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -5.47
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8