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

• ChemBase编号: 427198
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(oc1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(c(o1)C)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H28N4O2/c1-14-19(15(2)25(4)24-14)12-26(17-10-11-17)13-20-16(3)28-22(23-20)18-8-6-7-9-21(18)27-5/h6-9,17H,10-13H2,1-5H3
• InChIKey: DOHBFBSIRKJGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[2-(2-methoxyphenyl)-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): 1.6004071
• LogD (pH = 7.4): 2.8487
• Log P: 2.9534953
• 摩尔折射率: 131.9708 cm^3
• 极化性: 42.55643 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: 2.11
• LOG S: -3.76
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6