ethyl 2-[N-methyl-1-(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]acetate

• ChemBase编号: 437489
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1oc2c(c1C)cc(cc2)CCC)C
• InChI: InChI=1S/C18H23NO4/c1-5-7-13-8-9-15-14(10-13)12(3)17(23-15)18(21)19(4)11-16(20)22-6-2/h8-10H,5-7,11H2,1-4H3
• InChIKey: GJZCDRASNJUBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[N-methyl-1-(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]acetate
• IUPAC传统名: ethyl 2-[N-methyl-1-(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]acetate
• 别名: ethyl N-methyl-N-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]glycinate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.247028
• LogD (pH = 7.4): 3.247028
• Log P: 3.247028
• 摩尔折射率: 88.5351 cm^3
• 极化性: 34.726982 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.19
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7