N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide

• ChemBase编号: 465865
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(CC2Oc3c(C2)cccc3)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H19N3O4/c1-22(11-16-10-14-4-2-3-5-17(14)27-16)19(25)13-6-8-15(9-7-13)23-12-18(24)21-20(23)26/h2-9,16H,10-12H2,1H3,(H,21,24,26)
• InChIKey: WHZHVWTWIJRYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(2,4-dioxo-1-imidazolidinyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4729946
• LogD (pH = 7.4): 1.4639157
• Log P: 1.4731116
• 摩尔折射率: 98.1242 cm^3
• 极化性: 37.29928 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.2
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4