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

• ChemBase编号: 431600
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCC1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCC1CCOCC1
• InChI: InChI=1S/C21H36N2O4/c1-16(2)23(3)14-19(24)15-27-21-11-18(5-6-20(21)25-4)13-22-12-17-7-9-26-10-8-17/h5-6,11,16-17,19,22,24H,7-10,12-15H2,1-4H3
• InChIKey: MKXPLHHLGNQXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(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: 14.079133
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7235374
• LogD (pH = 7.4): -2.4662979
• Log P: 1.7997315
• 摩尔折射率: 108.6749 cm^3
• 极化性: 42.936607 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.87
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9