N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-oxo-4H-chromene-3-carboxamide

• ChemBase编号: 353151
• 分子式: C20H18ClNO4
• 平均质量: 371.81422
• 单一同位素质量: 371.09243574
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)N(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(C(=O)c1coc2c(c1=O)cccc2)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C20H18ClNO4/c1-3-22(11-13-10-14(21)8-9-17(13)25-2)20(24)16-12-26-18-7-5-4-6-15(18)19(16)23/h4-10,12H,3,11H2,1-2H3
• InChIKey: ORXMVMSUSRZFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-oxo-4H-chromene-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-oxochromene-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-4-oxo-4H-chromene-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4247875
• LogD (pH = 7.4): 3.4247878
• Log P: 3.4247878
• 摩尔折射率: 99.6072 cm^3
• 极化性: 38.169697 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: 3.47
• LOG S: -4.88
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5