methyl 4-[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)carbamoyl]butanoate

• ChemBase编号: 477124
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H30N2O3/c1-26(17-19-9-4-3-5-10-19)24(15-20-11-6-7-12-21(20)16-24)18-25-22(27)13-8-14-23(28)29-2/h3-7,9-12H,8,13-18H2,1-2H3,(H,25,27)
• InChIKey: PIOGVKJRPBBGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)carbamoyl]butanoate
• 别名: methyl 5-[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)amino]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.837484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1775879
• LogD (pH = 7.4): 1.7615867
• Log P: 3.3883893
• 摩尔折射率: 114.4947 cm^3
• 极化性: 44.79109 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9