N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 723345
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c2cc(C(=O)N(Cc3cscc3)CC3OCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H20N4O2S/c24-19(16-3-1-4-17(9-16)23-13-20-21-14-23)22(10-15-6-8-26-12-15)11-18-5-2-7-25-18/h1,3-4,6,8-9,12-14,18H,2,5,7,10-11H2
• InChIKey: VMHFYGVZNCVKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9973193
• LogD (pH = 7.4): 1.9974535
• Log P: 1.9974551
• 摩尔折射率: 113.0675 cm^3
• 极化性: 38.63066 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6