1-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 547118
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ncccc2C)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCc2ncccc2C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H33N3O4/c1-18-4-3-8-25-21(18)7-9-24-15-19-5-6-22(23(14-19)28-2)30-17-20(27)16-26-10-12-29-13-11-26/h3-6,8,14,20,24,27H,7,9-13,15-17H2,1-2H3
• InChIKey: JVFNTURLBUCCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078628
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5126886
• LogD (pH = 7.4): -0.25237
• Log P: 1.7247679
• 摩尔折射率: 116.9626 cm^3
• 极化性: 45.955013 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.18
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 10