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

• ChemBase编号: 837964
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C1(=O)N(c2c(C(=O)NCC3Cc4c(OC3)cccc4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-19-9-10-24(21(27)23-19)17-7-3-2-6-16(17)20(26)22-12-14-11-15-5-1-4-8-18(15)28-13-14/h1-8,14H,9-13H2,(H,22,26)(H,23,25,27)
• InChIKey: ZFUYPGHOEKEMGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5312017
• LogD (pH = 7.4): 1.5311217
• Log P: 1.5312029
• 摩尔折射率: 102.8669 cm^3
• 极化性: 39.13735 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.46
• LOG S: -2.36
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4