N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide

• ChemBase编号: 525143
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H19N3O5/c1-18(15(21)9-19-14(20)6-7-17-16(19)22)8-11-10-23-12-4-2-3-5-13(12)24-11/h2-5,11H,6-10H2,1H3,(H,17,22)
• InChIKey: JWCHXOBAXMMDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.033408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49651837
• LogD (pH = 7.4): -0.49651936
• Log P: -0.49651837
• 摩尔折射率: 83.059 cm^3
• 极化性: 32.380722 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.8
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4