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

• ChemBase编号: 827071
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(onc1C)CN(Cc1cc(C(=O)Nc2cc(ns2)C)ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cccc(c1)C(=O)Nc1snc(c1)C
• InChI: InChI=1S/C17H19N5O2S/c1-11-7-16(25-21-11)19-17(23)14-6-4-5-13(8-14)9-22(3)10-15-18-12(2)20-24-15/h4-8H,9-10H2,1-3H3,(H,19,23)
• InChIKey: NHYYVCVIJUFOHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4419775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6903622
• LogD (pH = 7.4): 2.2027185
• Log P: 2.2153678
• 摩尔折射率: 99.0067 cm^3
• 极化性: 36.047752 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: 1.79
• LOG S: -3.34
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6