6,8-dimethyl-4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-2H-chromen-2-one

• ChemBase编号: 721048
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CN(Cc1ccccn1)CC1CCCO1)cc(=O)o2
• InChI: InChI=1S/C23H26N2O3/c1-16-10-17(2)23-21(11-16)18(12-22(26)28-23)13-25(15-20-7-5-9-27-20)14-19-6-3-4-8-24-19/h3-4,6,8,10-12,20H,5,7,9,13-15H2,1-2H3
• InChIKey: RNGIIRDFTSMMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-2H-chromen-2-one
• IUPAC传统名: 6,8-dimethyl-4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}chromen-2-one
• 别名: 6,8-dimethyl-4-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)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): 2.633357
• LogD (pH = 7.4): 3.5068836
• Log P: 3.544434
• 摩尔折射率: 109.6027 cm^3
• 极化性: 42.30122 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.34
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6