N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 758344
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(oc1C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C23H30N4O2/c1-14-11-18(7-10-22(14)28-6)23-24-21(17(4)29-23)13-27(19-8-9-19)12-20-15(2)25-26(5)16(20)3/h7,10-11,19H,8-9,12-13H2,1-6H3
• InChIKey: KZHXVEOWNNAMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.09709
• LogD (pH = 7.4): 3.3582828
• Log P: 3.4669168
• 摩尔折射率: 137.012 cm^3
• 极化性: 44.315166 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.46
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6