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

• ChemBase编号: 386500
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCc1c2c(ccc1)cccc2)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1cccc2c1cccc2
• InChI: InChI=1S/C26H34N2O3/c1-19(2)28(3)17-23(29)18-31-26-14-20(12-13-25(26)30-4)15-27-16-22-10-7-9-21-8-5-6-11-24(21)22/h5-14,19,23,27,29H,15-18H2,1-4H3
• InChIKey: GPODTEDHBROAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(naphthalen-1-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-{[(naphthalen-1-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[(1-naphthylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3209682
• LogD (pH = 7.4): 0.48171964
• Log P: 4.0918946
• 摩尔折射率: 126.4442 cm^3
• 极化性: 50.930363 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.59
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9