1-(4-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 656568
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(CC(COc2c(cc(CNC3Cc4c(C3)cccc4)cc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(CNC2Cc3c(C2)cccc3)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C24H32N2O3/c1-28-24-12-18(15-25-21-13-19-6-2-3-7-20(19)14-21)8-9-23(24)29-17-22(27)16-26-10-4-5-11-26/h2-3,6-9,12,21-22,25,27H,4-5,10-11,13-17H2,1H3
• InChIKey: YJGFOGAMXPXCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-{4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy}-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.178801
• LogD (pH = 7.4): -0.5124778
• Log P: 3.1231492
• 摩尔折射率: 116.1024 cm^3
• 极化性: 45.43729 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.35
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8