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

• ChemBase编号: 396885
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: n1c(cc(o1)CNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C(C)C
• Canonical SMILES: COc1cc(CNCc2onc(c2)C(C)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C22H33N3O4S/c1-16(2)20-11-19(29-24-20)13-23-12-17-4-5-21(22(10-17)27-3)28-15-18(26)14-25-6-8-30-9-7-25/h4-5,10-11,16,18,23,26H,6-9,12-15H2,1-3H3
• InChIKey: ZHBNVPYDFRFDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-4-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[4-({[(3-isopropyl-5-isoxazolyl)methyl]amino}methyl)-2-methoxyphenoxy]-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): -1.6514282
• LogD (pH = 7.4): 1.5988125
• Log P: 2.3496325
• 摩尔折射率: 121.2991 cm^3
• 极化性: 47.12495 Å^3
• 极化表面积: 79.99 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: 7
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.39
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 9