N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}oxane-4-carboxamide

• ChemBase编号: 537060
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: n1c(oc(c1CNC(=O)c1sc(cc1)COC)C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C24H27N3O5S/c1-15-20(13-25-23(29)21-7-6-19(33-21)14-30-2)27-24(32-15)17-4-3-5-18(12-17)26-22(28)16-8-10-31-11-9-16/h3-7,12,16H,8-11,13-14H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: LVKPUNCRFNNNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}oxane-4-carboxamide
• IUPAC传统名: N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}oxane-4-carboxamide
• 别名: N-(3-{4-[({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.380165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5995393
• LogD (pH = 7.4): 2.5995433
• Log P: 2.5995438
• 摩尔折射率: 136.939 cm^3
• 极化性: 47.918858 Å^3
• 极化表面积: 102.69 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -6.35
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7