N-ethyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 339025
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)Cc1cc(=O)oc2c1ccc(c2)C)CC1CCCO1
• InChI: InChI=1S/C19H23NO4/c1-3-20(12-15-5-4-8-23-15)18(21)10-14-11-19(22)24-17-9-13(2)6-7-16(14)17/h6-7,9,11,15H,3-5,8,10,12H2,1-2H3
• InChIKey: SEQNKYWXDIQPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(7-methyl-2-oxochromen-4-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-ethyl-2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.136309
• LogD (pH = 7.4): 2.136309
• Log P: 2.136309
• 摩尔折射率: 91.7571 cm^3
• 极化性: 35.21513 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 2.11
• LOG S: -3.4
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5