N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 861254
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(c(onc1C)C)CCC(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)CCc1c(C)noc1C
• InChI: InChI=1S/C26H31N3O2/c1-19-24(20(2)31-28-19)13-14-25(30)27-18-26(15-22-11-7-8-12-23(22)16-26)29(3)17-21-9-5-4-6-10-21/h4-12H,13-18H2,1-3H3,(H,27,30)
• InChIKey: RLVXQCZUDSUGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-3-(3,5-dimethyl-4-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.519785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73659414
• LogD (pH = 7.4): 2.3206463
• Log P: 3.9474494
• 摩尔折射率: 124.7374 cm^3
• 极化性: 47.60568 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8