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

• ChemBase编号: 668426
• 分子式: C24H40N2O4
• 平均质量: 420.5854
• 单一同位素质量: 420.29880777
• SMILES: N(CC(COc1c(cc(cc1)CNCC1CCOCC1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCC2CCOCC2)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H40N2O4/c1-26(21-6-4-3-5-7-21)17-22(27)18-30-23-9-8-20(14-24(23)28-2)16-25-15-19-10-12-29-13-11-19/h8-9,14,19,21-22,25,27H,3-7,10-13,15-18H2,1-2H3
• InChIKey: JPWPHJSALSOZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.817455
• LogD (pH = 7.4): -1.9144185
• Log P: 2.825619
• 摩尔折射率: 120.5217 cm^3
• 极化性: 47.7332 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: 2.72
• LOG S: -2.79
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10