N-butyl-2-[N-methyl-1-(2-methyl-1-benzofuran-5-yl)formamido]acetamide

• ChemBase编号: 334540
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N(CC(=O)NCCCC)C)c1cc2cc(oc2cc1)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C17H22N2O3/c1-4-5-8-18-16(20)11-19(3)17(21)13-6-7-15-14(10-13)9-12(2)22-15/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,18,20)
• InChIKey: FVTQXSOQUMVEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[N-methyl-1-(2-methyl-1-benzofuran-5-yl)formamido]acetamide
• IUPAC传统名: N-butyl-2-[N-methyl-1-(2-methyl-1-benzofuran-5-yl)formamido]acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-N,2-dimethyl-1-benzofuran-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.119152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8485388
• LogD (pH = 7.4): 1.8485388
• Log P: 1.8485388
• 摩尔折射率: 85.5977 cm^3
• 极化性: 33.397488 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.95
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6