1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 475091
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NC(c1n(ccn1)C)C1CC1)cc2)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C17H19N5O3/c1-21-8-7-18-15(21)14(10-3-4-10)20-16(23)19-11-5-6-12-13(9-11)25-17(24)22(12)2/h5-10,14H,3-4H2,1-2H3,(H2,19,20,23)
• InChIKey: YEPXAJJYDGKRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-[cyclopropyl(1-methylimidazol-2-yl)methyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.123861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71289694
• LogD (pH = 7.4): 1.2040784
• Log P: 1.2189127
• 摩尔折射率: 91.2949 cm^3
• 极化性: 34.18617 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.93
• LOG S: -2.48
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 4