4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-6,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 696957
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C21H29NO3/c1-6-22(17-7-8-24-21(4,5)12-17)13-16-11-19(23)25-20-15(3)9-14(2)10-18(16)20/h9-11,17H,6-8,12-13H2,1-5H3
• InChIKey: ZNKKDBASZSZPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-6,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-6,8-dimethylchromen-2-one
• 别名: 4-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]methyl}-6,8-dimethyl-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): 0.27206573
• LogD (pH = 7.4): 1.7737106
• Log P: 3.5527182
• 摩尔折射率: 101.6956 cm^3
• 极化性: 39.133564 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.64
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4