3,4,7-trimethyl-N-({5-methyl-2-[2-(oxolane-2-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 618405
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(c2c([nH]1)c(ccc2C)C)C)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C28H30N4O4/c1-15-11-12-16(2)24-23(15)17(3)25(32-24)27(34)29-14-21-18(4)36-28(31-21)19-8-5-6-9-20(19)30-26(33)22-10-7-13-35-22/h5-6,8-9,11-12,22,32H,7,10,13-14H2,1-4H3,(H,29,34)(H,30,33)
• InChIKey: XAADKRULFGJHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-({5-methyl-2-[2-(oxolane-2-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-({5-methyl-2-[2-(oxolane-2-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[(5-methyl-2-{2-[(tetrahydro-2-furanylcarbonyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.746549
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2600965
• LogD (pH = 7.4): 4.2600813
• Log P: 4.2601
• 摩尔折射率: 149.7745 cm^3
• 极化性: 53.484104 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.97
• LOG S: -7.29
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 6