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

• ChemBase编号: 855922
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: C1(COC1)(CNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC1(C)COC1
• InChI: InChI=1S/C24H34N2O4/c1-24(17-29-18-24)16-25-12-20-9-10-22(28-3)23(11-20)30-15-21(27)14-26(2)13-19-7-5-4-6-8-19/h4-11,21,25,27H,12-18H2,1-3H3
• InChIKey: HYBYEILTVBMBHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07886
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.526397
• LogD (pH = 7.4): -0.6234566
• Log P: 2.5515
• 摩尔折射率: 119.0082 cm^3
• 极化性: 47.006893 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.39
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11