1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-methylurea

• ChemBase编号: 643316
• 分子式: C16H15F2N3O4
• 平均质量: 351.3048064
• 单一同位素质量: 351.10306242
• SMILES: C1(Oc2c(O1)cccc2NC(=O)N(Cc1noc(c1)C1CC1)C)(F)F
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C16H15F2N3O4/c1-21(8-10-7-13(25-20-10)9-5-6-9)15(22)19-11-3-2-4-12-14(11)24-16(17,18)23-12/h2-4,7,9H,5-6,8H2,1H3,(H,19,22)
• InChIKey: OKCVPKCFQKQNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-methylurea
• IUPAC传统名: 1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylurea
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N'-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.505251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1345603
• LogD (pH = 7.4): 3.1345294
• Log P: 3.1345618
• 摩尔折射率: 81.1034 cm^3
• 极化性: 30.662811 Å^3
• 极化表面积: 76.83 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: 3.23
• LOG S: -4.52
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4