3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 653956
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN(C(c2occc2)C)C)ccc1
• Canonical SMILES: Cc1nnc(s1)NC(=O)c1cccc(c1)CN(C(c1ccco1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(16-8-5-9-24-16)22(3)11-14-6-4-7-15(10-14)17(23)19-18-21-20-13(2)25-18/h4-10,12H,11H2,1-3H3,(H,19,21,23)
• InChIKey: KSSHPQZRMKPRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• 别名: 3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.676402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.655368
• LogD (pH = 7.4): 2.34588
• Log P: 2.790183
• 摩尔折射率: 100.8017 cm^3
• 极化性: 36.985035 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6