3-methyl-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 413507
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1cc(N2C(=O)CCC2)ccc1C)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-14-9-10-15(25-11-5-8-20(25)26)12-17(14)22-21(27)24(2)13-18-16-6-3-4-7-19(16)28-23-18/h9-10,12H,3-8,11,13H2,1-2H3,(H,22,27)
• InChIKey: RMHSMAZZKOATAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N-methyl-N'-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.265199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5538008
• LogD (pH = 7.4): 2.5538013
• Log P: 2.5538018
• 摩尔折射率: 108.3526 cm^3
• 极化性: 39.866814 Å^3
• 极化表面积: 78.68 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: 2.25
• LOG S: -3.91
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4