1-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 599529
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: n1oc(cc1CC)CNCc1cc(c(OCC(CN2CCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2onc(c2)CC)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C21H31N3O4/c1-3-17-11-19(28-23-17)13-22-12-16-6-7-20(21(10-16)26-2)27-15-18(25)14-24-8-4-5-9-24/h6-7,10-11,18,22,25H,3-5,8-9,12-15H2,1-2H3
• InChIKey: VJDSAEYEYLDACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[4-({[(3-ethyl-5-isoxazolyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0596359
• LogD (pH = 7.4): 0.14014532
• Log P: 1.8512849
• 摩尔折射率: 108.9055 cm^3
• 极化性: 42.221268 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: 1.02
• LOG S: -2.55
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 9