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

• ChemBase编号: 683619
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: o1c(ccc1C)CNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2ccc(o2)C)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H36N2O4/c1-18-9-11-22(30-18)15-25-14-19-10-12-23(24(13-19)28-3)29-17-21(27)16-26(2)20-7-5-4-6-8-20/h9-13,20-21,25,27H,4-8,14-17H2,1-3H3
• InChIKey: USENGLFJZIJEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[(5-methyl-2-furyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.211117
• LogD (pH = 7.4): 0.57601947
• Log P: 3.3881133
• 摩尔折射率: 119.3814 cm^3
• 极化性: 46.782642 Å^3
• 极化表面积: 67.1 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: 3.31
• LOG S: -3.53
• 极化表面积: 67.1 Å^2
• 可自由旋转的化学键: 10