1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 693218
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC1CCOCC1
• InChI: InChI=1S/C25H36N2O4/c1-27(17-21-6-4-3-5-7-21)18-23(28)19-31-25-14-22(8-9-24(25)29-2)16-26-15-20-10-12-30-13-11-20/h3-9,14,20,23,26,28H,10-13,15-19H2,1-2H3
• InChIKey: YSHOBFJJOJRYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078877
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3790886
• LogD (pH = 7.4): -0.8328319
• Log P: 2.7508216
• 摩尔折射率: 124.1201 cm^3
• 极化性: 48.85006 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: 2.55
• LOG S: -2.66
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11