1-[cyclohexyl(methyl)amino]-3-[3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 679892
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: n1c(cc(o1)C)CN(Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C23H35N3O3/c1-18-12-20(24-29-18)15-25(2)14-19-8-7-11-23(13-19)28-17-22(27)16-26(3)21-9-5-4-6-10-21/h7-8,11-13,21-22,27H,4-6,9-10,14-17H2,1-3H3
• InChIKey: MWBCPTRUXYRPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[3-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[3-({methyl[(5-methylisoxazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.302002
• LogD (pH = 7.4): 0.90785176
• Log P: 3.314603
• 摩尔折射率: 116.7418 cm^3
• 极化性: 45.22198 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.07
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 10