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

• ChemBase编号: 580911
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: N1(CC(COc2c(CNCCc3ncccc3C)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCc1ncccc1C
• InChI: InChI=1S/C22H31N3O2S/c1-18-5-4-9-24-21(18)8-10-23-15-19-6-2-3-7-22(19)27-17-20(26)16-25-11-13-28-14-12-25/h2-7,9,20,23,26H,8,10-17H2,1H3
• InChIKey: JETXOACCLCRUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-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): -2.9029071
• LogD (pH = 7.4): 0.31728995
• Log P: 2.4620984
• 摩尔折射率: 116.785 cm^3
• 极化性: 45.813244 Å^3
• 极化表面积: 57.62 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.11
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 10