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

• ChemBase编号: 621760
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: N1(CC(COc2c(CNCCOc3cnccc3)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCOc1cccnc1
• InChI: InChI=1S/C21H29N3O3S/c25-19(16-24-9-12-28-13-10-24)17-27-21-6-2-1-4-18(21)14-23-8-11-26-20-5-3-7-22-15-20/h1-7,15,19,23,25H,8-14,16-17H2
• InChIKey: XCDNKZHUVLQHEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6606908
• LogD (pH = 7.4): -0.22927359
• Log P: 1.5497689
• 摩尔折射率: 113.5062 cm^3
• 极化性: 44.796093 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.45
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11