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

• ChemBase编号: 828154
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(CC(COc2c(cc(CNC3Cc4c(C3)cccc4)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNC2Cc3c(C2)cccc3)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C24H32N2O4/c1-28-24-12-18(15-25-21-13-19-4-2-3-5-20(19)14-21)6-7-23(24)30-17-22(27)16-26-8-10-29-11-9-26/h2-7,12,21-22,25,27H,8-11,13-17H2,1H3
• InChIKey: BZBZBHGELIRYEM-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-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-{4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy}-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7490394
• LogD (pH = 7.4): 0.2638428
• Log P: 2.498851
• 摩尔折射率: 117.6359 cm^3
• 极化性: 46.12187 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.6
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 8