N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 719154
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc(on1)CCCC(=O)NCc1nc2c([nH]1)cc(c(c2)C)C)c1occc1
• Canonical SMILES: O=C(NCc1[nH]c2c(n1)cc(c(c2)C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c1-12-9-14-15(10-13(12)2)23-17(22-14)11-21-18(26)6-3-7-19-24-20(25-28-19)16-5-4-8-27-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: GLTOJMWNRUZTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 11.928812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9089413
• LogD (pH = 7.4): 3.2820408
• Log P: 3.2900496
• 摩尔折射率: 114.0625 cm^3
• 极化性: 40.449722 Å^3
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.01
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 7