N-[2-(4-{[3-(1H-indol-3-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide

• ChemBase编号: 384042
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1c[nH]c2c1cccc2)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C27H28N4O4/c1-17-23(16-29-25(32)13-12-18-15-28-21-9-4-2-7-19(18)21)31-27(35-17)20-8-3-5-10-22(20)30-26(33)24-11-6-14-34-24/h2-5,7-10,15,24,28H,6,11-14,16H2,1H3,(H,29,32)(H,30,33)
• InChIKey: KZDKYSAPCOPVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[3-(1H-indol-3-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(4-{[3-(1H-indol-3-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• 别名: N-{2-[4-({[3-(1H-indol-3-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.747792
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2245653
• LogD (pH = 7.4): 3.2245502
• Log P: 3.2245688
• 摩尔折射率: 143.4258 cm^3
• 极化性: 52.08367 Å^3
• 极化表面积: 109.25 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: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -6.09
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 8