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

• ChemBase编号: 368069
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(cc(no1)CNCc1cc(c(OCC(CN2CCCC2)O)cc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(CNCc2noc(c2)c2ccccc2)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C25H31N3O4/c1-30-25-13-19(9-10-23(25)31-18-22(29)17-28-11-5-6-12-28)15-26-16-21-14-24(32-27-21)20-7-3-2-4-8-20/h2-4,7-10,13-14,22,26,29H,5-6,11-12,15-18H2,1H3
• InChIKey: UJMOXEYFBPFYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[(5-phenyl-3-isoxazolyl)methyl]amino}methyl)phenoxy]-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): -2.2811124
• LogD (pH = 7.4): 0.97670746
• Log P: 2.748076
• 摩尔折射率: 124.3011 cm^3
• 极化性: 49.572643 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: 2.32
• LOG S: -3.64
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 10