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

• ChemBase编号: 354812
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: n1c(noc1C)CN(Cc1cc(c(OCC(CN2CCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C20H30N4O4/c1-15-21-20(22-28-15)13-23(2)11-16-6-7-18(19(10-16)26-3)27-14-17(25)12-24-8-4-5-9-24/h6-7,10,17,25H,4-5,8-9,11-14H2,1-3H3
• InChIKey: LYOFWSSYIDPOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({methyl[(5-methyl-1,2,4-oxadiazol-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9753414
• LogD (pH = 7.4): 0.021436932
• Log P: 1.4823822
• 摩尔折射率: 108.2298 cm^3
• 极化性: 41.365955 Å^3
• 极化表面积: 84.09 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: 8
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.72
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 10