4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H-chromene-3-carboxamide

• ChemBase编号: 650974
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=C(c1coc2c(c1=O)cccc2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H20N2O4/c24-20-17-8-1-2-9-19(17)27-14-18(20)21(25)23(13-16-7-5-11-26-16)12-15-6-3-4-10-22-15/h1-4,6,8-10,14,16H,5,7,11-13H2
• InChIKey: KEAKZRHDAFWEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4H-chromene-3-carboxamide
• IUPAC传统名: 4-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
• 别名: 4-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-4H-chromene-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8863227
• LogD (pH = 7.4): 1.9037675
• Log P: 1.9039948
• 摩尔折射率: 99.1662 cm^3
• 极化性: 38.373806 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.75
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5