4-methyl-7-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-2H-chromen-2-one

• ChemBase编号: 606125
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1cscc1)CC1OCCC1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C21H23NO3S/c1-15-9-21(23)25-20-10-16(4-5-19(15)20)11-22(12-17-6-8-26-14-17)13-18-3-2-7-24-18/h4-6,8-10,14,18H,2-3,7,11-13H2,1H3
• InChIKey: GEXKBRVHELNPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}chromen-2-one
• 别名: 4-methyl-7-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5863522
• LogD (pH = 7.4): 3.334767
• Log P: 3.9476552
• 摩尔折射率: 104.3464 cm^3
• 极化性: 40.15547 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.12
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6