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

• ChemBase编号: 702527
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N(C(=O)c1ccc(n2cnnc2)cc1)(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C19H24N4O2/c24-19(16-6-8-17(9-7-16)23-13-20-21-14-23)22(11-15-3-1-4-15)12-18-5-2-10-25-18/h6-9,13-15,18H,1-5,10-12H2
• InChIKey: ZVEIIFYBMCDWJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(cyclobutylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-4-(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): 1.7175499
• LogD (pH = 7.4): 1.7176843
• Log P: 1.717686
• 摩尔折射率: 107.8921 cm^3
• 极化性: 37.016186 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: 1.01
• LOG S: -2.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6