N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 857116
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H30N2O3/c1-25(2)16-22(29)13-23(31-25)24(30)27-18-26(14-20-11-7-8-12-21(20)15-26)28(3)17-19-9-5-4-6-10-19/h4-13H,14-18H2,1-3H3,(H,27,30)
• InChIKey: VAMNQHIPGUZALC-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)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.030388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9748681
• LogD (pH = 7.4): 2.7450843
• Log P: 3.7147841
• 摩尔折射率: 123.6616 cm^3
• 极化性: 47.50696 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6