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

• ChemBase编号: 537346
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: n1(c(ncc1)C)CCN(Cc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(CCn1ccnc1C)C
• InChI: InChI=1S/C25H40N4O3/c1-20-26-12-13-29(20)15-14-27(2)17-21-10-11-24(25(16-21)31-4)32-19-23(30)18-28(3)22-8-6-5-7-9-22/h10-13,16,22-23,30H,5-9,14-15,17-19H2,1-4H3
• InChIKey: JMOXQVBYBXXLFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0582123
• LogD (pH = 7.4): -0.6646469
• Log P: 2.816872
• 摩尔折射率: 128.9041 cm^3
• 极化性: 50.337814 Å^3
• 极化表面积: 62.99 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: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.09
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 11