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

• ChemBase编号: 521913
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(onc(c1)C)CN(Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C25H33N3O4/c1-19-12-23(32-26-19)17-28(3)15-21-10-11-24(30-4)25(13-21)31-18-22(29)16-27(2)14-20-8-6-5-7-9-20/h5-13,22,29H,14-18H2,1-4H3
• InChIKey: JLWLETNFKQEAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8067573
• LogD (pH = 7.4): 1.4463661
• Log P: 2.8524725
• 摩尔折射率: 126.6449 cm^3
• 极化性: 48.851383 Å^3
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.47
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 11