N-(3-cyanothiophen-2-yl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 733666
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(c(C#N)ccs1)NC(=O)c1ccc(CN(Cc2nnc(o2)C)C)cc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1ccc(cc1)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C18H17N5O2S/c1-12-21-22-16(25-12)11-23(2)10-13-3-5-14(6-4-13)17(24)20-18-15(9-19)7-8-26-18/h3-8H,10-11H2,1-2H3,(H,20,24)
• InChIKey: GQLSUYOUHMVXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanothiophen-2-yl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(3-cyanothiophen-2-yl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide
• 别名: N-(3-cyano-2-thienyl)-4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.219556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89711416
• LogD (pH = 7.4): 1.6819263
• Log P: 1.7112055
• 摩尔折射率: 101.4274 cm^3
• 极化性: 36.990223 Å^3
• 极化表面积: 95.05 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.56
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 6