N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 537586
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H22N4O2/c1-4-23-18(20-10-21-23)16(13-6-7-13)22-19(24)17-12(3)14-9-11(2)5-8-15(14)25-17/h5,8-10,13,16H,4,6-7H2,1-3H3,(H,22,24)
• InChIKey: CINCOSPPLYTJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1237135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.041813
• LogD (pH = 7.4): 3.0418432
• Log P: 3.041851
• 摩尔折射率: 107.2871 cm^3
• 极化性: 36.83049 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5