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

• ChemBase编号: 733112
• 分子式: C26H44N2O4
• 平均质量: 448.63856
• 单一同位素质量: 448.3301079
• SMILES: N(CC(COc1c(cc(CN(CCC2CCOCC2)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C26H44N2O4/c1-27(14-11-21-12-15-31-16-13-21)18-22-9-10-25(26(17-22)30-3)32-20-24(29)19-28(2)23-7-5-4-6-8-23/h9-10,17,21,23-24,29H,4-8,11-16,18-20H2,1-3H3
• InChIKey: YEMBQXWSPHPQAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.133091
• LogD (pH = 7.4): -0.5277922
• Log P: 3.5752819
• 摩尔折射率: 130.4944 cm^3
• 极化性: 51.41795 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 3.72
• LOG S: -2.92
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11