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

• ChemBase编号: 648094
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOc2cnccc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCOc2cccnc2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H31N3O4S/c1-27-22-13-18(14-24-7-10-28-20-3-2-6-23-15-20)4-5-21(22)29-17-19(26)16-25-8-11-30-12-9-25/h2-6,13,15,19,24,26H,7-12,14,16-17H2,1H3
• InChIKey: ZSVKRWIMIMHLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[2-(3-pyridinyloxy)ethyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9102793
• LogD (pH = 7.4): -0.661648
• Log P: 1.3920976
• 摩尔折射率: 119.9694 cm^3
• 极化性: 47.316853 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.45
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 11