2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 729868
• 分子式: C26H31FN4O3S
• 平均质量: 498.6127432
• 单一同位素质量: 498.21009009
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)NC(c1nccs1)C
• Canonical SMILES: Fc1cccc(c1)Cc1c(C(=O)NC(c2nccs2)C)c(=O)cc(n1CCCN1CCOCC1)C
• InChI: InChI=1S/C26H31FN4O3S/c1-18-15-23(32)24(25(33)29-19(2)26-28-7-14-35-26)22(17-20-5-3-6-21(27)16-20)31(18)9-4-8-30-10-12-34-13-11-30/h3,5-7,14-16,19H,4,8-13,17H2,1-2H3,(H,29,33)
• InChIKey: STDOLTBIMNFBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-(3-fluorobenzyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.123683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6615243
• LogD (pH = 7.4): 2.6916049
• Log P: 2.7492502
• 摩尔折射率: 137.7788 cm^3
• 极化性: 51.393726 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9