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

• ChemBase编号: 864155
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: n1c(cc(o1)C)CN(Cc1cc(c(OCC(CN2CCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C21H31N3O4/c1-16-10-18(22-28-16)13-23(2)12-17-6-7-20(21(11-17)26-3)27-15-19(25)14-24-8-4-5-9-24/h6-7,10-11,19,25H,4-5,8-9,12-15H2,1-3H3
• InChIKey: NXSDQKWHGAAYCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.428988
• LogD (pH = 7.4): 0.2523337
• Log P: 1.7634588
• 摩尔折射率: 109.7318 cm^3
• 极化性: 42.223892 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: 2.3
• LOG S: -3.0
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 10