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

• ChemBase编号: 552099
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: N(CC(COc1c(cc(cc1)CNCCOc1ccccc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCCOc2ccccc2)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C26H38N2O4/c1-28(22-9-5-3-6-10-22)19-23(29)20-32-25-14-13-21(17-26(25)30-2)18-27-15-16-31-24-11-7-4-8-12-24/h4,7-8,11-14,17,22-23,27,29H,3,5-6,9-10,15-16,18-20H2,1-2H3
• InChIKey: AGSFPQOBDIHKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[(2-phenoxyethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[(2-phenoxyethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[(2-phenoxyethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4355395
• LogD (pH = 7.4): 0.11207914
• Log P: 4.0478816
• 摩尔折射率: 127.7804 cm^3
• 极化性: 50.681004 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.44
• LOG S: -3.61
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 12