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

• ChemBase编号: 519726
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ncccc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCc2ccccn2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H31N3O3S/c1-27-22-14-18(15-23-9-7-19-4-2-3-8-24-19)5-6-21(22)28-17-20(26)16-25-10-12-29-13-11-25/h2-6,8,14,20,23,26H,7,9-13,15-17H2,1H3
• InChIKey: OYMICVGPXKIRCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5701714
• LogD (pH = 7.4): -0.61755705
• Log P: 1.7910057
• 摩尔折射率: 118.207 cm^3
• 极化性: 46.560066 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: 1.77
• LOG S: -3.01
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10