3-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 853969
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(c2cc(NC(=O)N(Cc3cc4c(non4)cc3)C)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C20H21N5O3/c1-13-5-7-15(11-18(13)25-9-3-4-19(25)26)21-20(27)24(2)12-14-6-8-16-17(10-14)23-28-22-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,27)
• InChIKey: HGKZELHAAMRFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.509015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2414594
• LogD (pH = 7.4): 2.2414591
• Log P: 2.2414594
• 摩尔折射率: 105.9959 cm^3
• 极化性: 40.02379 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: 2.18
• LOG S: -3.83
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4