3-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}-6-methyl-4H-chromen-4-one

• ChemBase编号: 791959
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1coc2c(c1=O)cc(cc2)C)Cc1cccs1
• InChI: InChI=1S/C19H21NO3S/c1-14-5-6-18-17(10-14)19(21)15(13-23-18)11-20(7-8-22-2)12-16-4-3-9-24-16/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: LYRDDMWBVVVAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}-6-methylchromen-4-one
• 别名: 3-{[(2-methoxyethyl)(2-thienylmethyl)amino]methyl}-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1783996
• LogD (pH = 7.4): 3.4762857
• Log P: 3.5968068
• 摩尔折射率: 96.7339 cm^3
• 极化性: 37.043324 Å^3
• 极化表面积: 38.77 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: 3.18
• LOG S: -3.42
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7