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

• ChemBase编号: 855750
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nc(no1)C)C(N(Cc1cc(C(=O)Nc2ncc(s2)C)ccc1)C)C
• Canonical SMILES: Cc1noc(n1)C(N(Cc1cccc(c1)C(=O)Nc1ncc(s1)C)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-9-19-18(26-11)21-16(24)15-7-5-6-14(8-15)10-23(4)12(2)17-20-13(3)22-25-17/h5-9,12H,10H2,1-4H3,(H,19,21,24)
• InChIKey: CSBVXFQFVJGXFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.333482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.926419
• LogD (pH = 7.4): 3.6359947
• Log P: 3.6594794
• 摩尔折射率: 103.5462 cm^3
• 极化性: 37.875584 Å^3
• 极化表面积: 84.15 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: 2.15
• LOG S: -3.74
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6