N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 740883
• 分子式: C20H18N4O4S
• 平均质量: 410.44632
• 单一同位素质量: 410.10487608
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C20H18N4O4S/c1-26-15-4-2-12-3-5-16(7-13(12)6-15)27-10-18-24-17(9-28-18)19(25)22-8-14-11-29-20(21)23-14/h2-7,9,11H,8,10H2,1H3,(H2,21,23)(H,22,25)
• InChIKey: ADJILPNVHYCUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.025978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1360066
• LogD (pH = 7.4): 2.1667235
• Log P: 2.1671395
• 摩尔折射率: 107.1592 cm^3
• 极化性: 41.647488 Å^3
• 极化表面积: 112.5 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: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.43
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 7