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

• ChemBase编号: 474562
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(nnc(o1)C)CN(Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-23-24-22(29-17)15-25(2)13-18-8-7-11-21(12-18)28-16-20(27)14-26(3)19-9-5-4-6-10-19/h7-8,11-12,19-20,27H,4-6,9-10,13-16H2,1-3H3
• InChIKey: JMSBTZJZUREUFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5031738
• LogD (pH = 7.4): -0.5260398
• Log P: 1.8466954
• 摩尔折射率: 115.3656 cm^3
• 极化性: 44.350327 Å^3
• 极化表面积: 74.86 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: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.18
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 10