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

• ChemBase编号: 413559
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1c(noc1CN(C1CC1)Cc1c(ccs1)C)c1occc1
• Canonical SMILES: Cc1ccsc1CN(C1CC1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H17N3O2S/c1-11-6-8-22-14(11)9-19(12-4-5-12)10-15-17-16(18-21-15)13-3-2-7-20-13/h2-3,6-8,12H,4-5,9-10H2,1H3
• InChIKey: ZNCPIBVNZBVLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-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): 2.1429536
• LogD (pH = 7.4): 3.651325
• Log P: 3.875468
• 摩尔折射率: 96.1007 cm^3
• 极化性: 32.622757 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.08
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6