N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase编号: 677281
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: C1(=O)N(c2c(C(=O)NC3Cc4c(OC3)cccc4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-18-9-10-23(20(26)22-18)16-7-3-2-6-15(16)19(25)21-14-11-13-5-1-4-8-17(13)27-12-14/h1-8,14H,9-12H2,(H,21,25)(H,22,24,26)
• InChIKey: SERMXYVPLPWWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.123805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4864472
• LogD (pH = 7.4): 1.4863672
• Log P: 1.4864483
• 摩尔折射率: 97.9269 cm^3
• 极化性: 37.302162 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.26
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3