7-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 590468
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1sccc1)C(CO)CC)C
• Canonical SMILES: CCC(N(Cc1cccs1)Cc1ccc2c(c1)oc(=O)cc2C)CO
• InChI: InChI=1S/C20H23NO3S/c1-3-16(13-22)21(12-17-5-4-8-25-17)11-15-6-7-18-14(2)9-20(23)24-19(18)10-15/h4-10,16,22H,3,11-13H2,1-2H3
• InChIKey: HPXMUQLAAQSLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}-4-methylchromen-2-one
• 别名: 7-{[[1-(hydroxymethyl)propyl](2-thienylmethyl)amino]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 15.111891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9305554
• LogD (pH = 7.4): 2.6532674
• Log P: 3.910501
• 摩尔折射率: 101.1109 cm^3
• 极化性: 38.972134 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.43
• LOG S: -3.73
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7