1-[4-(2,3-dihydro-1H-isoindol-2-ylmethyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 827725
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(Cc2c(C1)cccc2)Cc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O4/c1-27-23-12-18(13-25-14-19-4-2-3-5-20(19)15-25)6-7-22(23)29-17-21(26)16-24-8-10-28-11-9-24/h2-7,12,21,26H,8-11,13-17H2,1H3
• InChIKey: HIFXLQSBIIOKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-isoindol-2-ylmethyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[4-(1,3-dihydro-2H-isoindol-2-ylmethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37487435
• LogD (pH = 7.4): 2.0297153
• Log P: 2.2448096
• 摩尔折射率: 113.7504 cm^3
• 极化性: 44.429104 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.73
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8