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

• ChemBase编号: 837533
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=c1c(coc2c1cccc2)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H22N2O3/c24-21-16(15-26-20-9-2-1-8-19(20)21)12-23(14-18-7-5-11-25-18)13-17-6-3-4-10-22-17/h1-4,6,8-10,15,18H,5,7,11-14H2
• InChIKey: HYBRDIDCTWAJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1044369
• LogD (pH = 7.4): 2.4918067
• Log P: 2.4998682
• 摩尔折射率: 99.3349 cm^3
• 极化性: 38.682484 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: 2.12
• LOG S: -1.26
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6