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

• ChemBase编号: 757105
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: n1oc(cc1C)CNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1onc(c1)C
• InChI: InChI=1S/C24H31N3O4/c1-18-11-22(31-26-18)14-25-13-20-9-10-23(29-3)24(12-20)30-17-21(28)16-27(2)15-19-7-5-4-6-8-19/h4-12,21,25,28H,13-17H2,1-3H3
• InChIKey: QCCOLPLCUYMFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[(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-({[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[(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: 2
• LogD (pH = 5.5): -2.259767
• LogD (pH = 7.4): 1.0289512
• Log P: 2.4694247
• 摩尔折射率: 121.3502 cm^3
• 极化性: 47.00979 Å^3
• 极化表面积: 79.99 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: 2
• Log P: 1.7
• LOG S: -2.99
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 11