N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 738301
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)CC1CCCO1)C)C
• InChI: InChI=1S/C26H31N3O3S/c1-18-14-24(30)25(26(31)28(3)15-21-17-33-19(2)27-21)23(12-11-20-8-5-4-6-9-20)29(18)16-22-10-7-13-32-22/h4-6,8-9,14,17,22H,7,10-13,15-16H2,1-3H3
• InChIKey: LXCUPAFCOFPAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)pyridine-3-carboxamide
• 别名: N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-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): 3.3949018
• LogD (pH = 7.4): 3.3958719
• Log P: 3.3958843
• 摩尔折射率: 133.4534 cm^3
• 极化性: 50.018105 Å^3
• 极化表面积: 62.74 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: 1.6
• LOG S: -4.98
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8