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

• ChemBase编号: 321531
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(nc(c(o1)C)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C)CC1CCCC1
• InChI: InChI=1S/C30H34N4O3/c1-17-13-18(2)27-23(14-17)19(3)28(34-27)29(36)31-16-25-20(4)37-30(33-25)22-11-7-8-12-24(22)32-26(35)15-21-9-5-6-10-21/h7-8,11-14,21,34H,5-6,9-10,15-16H2,1-4H3,(H,31,36)(H,32,35)
• InChIKey: KTGCCMLJDABBCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 5.6740007
• Log P: 5.6740026
• 摩尔折射率: 157.2111 cm^3
• 极化性: 56.484932 Å^3
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 12.716834
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.6739993

Provided by Chembridge

• Log P: 4.81
• LOG S: -8.99
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3