1-[2-methoxy-4-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 432598
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: n1oc(cc1C)CNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2onc(c2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H29N3O4S/c1-15-9-18(27-22-15)12-21-11-16-3-4-19(20(10-16)25-2)26-14-17(24)13-23-5-7-28-8-6-23/h3-4,9-10,17,21,24H,5-8,11-14H2,1-2H3
• InChIKey: MCVDSJXLPQXJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9025407
• LogD (pH = 7.4): 0.35170984
• Log P: 1.1061102
• 摩尔折射率: 112.0977 cm^3
• 极化性: 43.448875 Å^3
• 极化表面积: 79.99 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: 7
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.6
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 9