N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 505508
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H19N3O5/c21-15(6-9-20-10-7-16(22)19-17(20)23)18-8-5-12-11-24-13-3-1-2-4-14(13)25-12/h1-4,7,10,12H,5-6,8-9,11H2,(H,18,21)(H,19,22,23)
• InChIKey: OFSRIXJLVVDUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06532875
• LogD (pH = 7.4): -0.06716655
• Log P: -0.06530523
• 摩尔折射率: 87.9509 cm^3
• 极化性: 33.95851 Å^3
• 极化表面积: 96.97 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: 2
• Log P: -0.24
• LOG S: -2.82
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6