6-ethyl-4-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-2H-chromen-2-one

• ChemBase编号: 505563
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cc(=O)oc2c1cc(CC)cc2)C
• InChI: InChI=1S/C21H24N2O3/c1-4-15-8-9-20-17(11-15)16(12-21(24)26-20)13-23(2)19(14-25-3)18-7-5-6-10-22-18/h5-12,19H,4,13-14H2,1-3H3
• InChIKey: CURRWXHFWWMEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 6-ethyl-4-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amino}methyl)chromen-2-one
• 别名: 6-ethyl-4-{[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4013405
• LogD (pH = 7.4): 3.192226
• Log P: 3.221973
• 摩尔折射率: 101.6966 cm^3
• 极化性: 39.42144 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.49
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7