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

• ChemBase编号: 846479
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: c1(onc(c1)C)CN(Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C21H31N3O4S/c1-16-10-19(28-22-16)14-23(2)12-17-4-5-20(21(11-17)26-3)27-15-18(25)13-24-6-8-29-9-7-24/h4-5,10-11,18,25H,6-9,12-15H2,1-3H3
• InChIKey: KELIPCOMXRFDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({methyl[(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-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({methyl[(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: 1
• LogD (pH = 5.5): -2.449366
• LogD (pH = 7.4): 0.7689189
• Log P: 1.4891582
• 摩尔折射率: 117.3924 cm^3
• 极化性: 45.286915 Å^3
• 极化表面积: 71.2 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: 1
• Log P: 1.65
• LOG S: -2.04
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 9