N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine

• ChemBase编号: 644504
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN(C1CC1)Cc1c(ccs1)C
• Canonical SMILES: Cc1ccsc1CN(C1CC1)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C18H22N4OS/c1-12-8-9-24-16(12)10-22(14-5-6-14)11-17-19-20-18(23-17)15-7-4-13(2)21(15)3/h4,7-9,14H,5-6,10-11H2,1-3H3
• InChIKey: CUZYWRGGUJXWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N-[(3-methyl-2-thienyl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1896328
• LogD (pH = 7.4): 2.7581506
• Log P: 3.033482
• 摩尔折射率: 108.3925 cm^3
• 极化性: 36.952885 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.79
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6