methyl 1-(cyclopropylmethyl)-3-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 709458
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: c1(=O)n(c2c(n1CC1CC1)ccc(c2)C(=O)OC)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(Cc1ccc(o1)C(=O)N(C)C)c(=O)n2CC1CC1
• InChI: InChI=1S/C21H23N3O5/c1-22(2)19(25)18-9-7-15(29-18)12-24-17-10-14(20(26)28-3)6-8-16(17)23(21(24)27)11-13-4-5-13/h6-10,13H,4-5,11-12H2,1-3H3
• InChIKey: WZPYWIJKUVVUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(cyclopropylmethyl)-3-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(cyclopropylmethyl)-3-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(cyclopropylmethyl)-3-({5-[(dimethylamino)carbonyl]-2-furyl}methyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0221758
• LogD (pH = 7.4): 2.0221758
• Log P: 2.0221758
• 摩尔折射率: 105.9467 cm^3
• 极化性: 39.713608 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.15
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 7