N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 709757
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cc3c(non3)cc2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H19N5O3/c1-12-3-5-14(10-17(12)24-8-7-20-19(24)26)18(25)23(2)11-13-4-6-15-16(9-13)22-27-21-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,26)
• InChIKey: CQKDFUNXCHZPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6795374
• LogD (pH = 7.4): 1.6795374
• Log P: 1.6795374
• 摩尔折射率: 100.2437 cm^3
• 极化性: 37.98343 Å^3
• 极化表面积: 91.57 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: 0.51
• LOG S: -2.3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4