N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide

• ChemBase编号: 368690
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CN1C(=O)NCC1=O
• InChI: InChI=1S/C15H17N3O4/c1-17(14(20)9-18-13(19)7-16-15(18)21)8-11-6-10-4-2-3-5-12(10)22-11/h2-5,11H,6-9H2,1H3,(H,16,21)
• InChIKey: NBTNPNZLBIVPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)-N-methylacetamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.36446354
• Log P: -0.3644464
• 摩尔折射率: 77.175 cm^3
• 极化性: 29.826616 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.798725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3644466

Provided by Chembridge

• Log P: -0.37
• LOG S: -2.41
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1