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

• ChemBase编号: 475697
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1nc(oc1C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1oc(c(n1)CN(C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C23H30N4O3/c1-14-19(15(2)26(4)25-14)12-27(18-8-9-18)13-20-16(3)30-23(24-20)17-7-10-21(28-5)22(11-17)29-6/h7,10-11,18H,8-9,12-13H2,1-6H3
• InChIKey: SNXQEUGLNHVLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[2-(3,4-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.428422
• LogD (pH = 7.4): 2.6877534
• Log P: 2.795824
• 摩尔折射率: 138.434 cm^3
• 极化性: 45.06993 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.57
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6