1-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 443171
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(NC(=O)N(Cc2noc3c2CCCC3)C)n(ncc1)Cc1occc1
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-22(12-15-14-6-2-3-7-16(14)26-21-15)18(24)20-17-8-9-19-23(17)11-13-5-4-10-25-13/h4-5,8-10H,2-3,6-7,11-12H2,1H3,(H,20,24)
• InChIKey: OMWAZBJNQJJXOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.183784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.013413
• LogD (pH = 7.4): 2.0134704
• Log P: 2.0134718
• 摩尔折射率: 107.5974 cm^3
• 极化性: 35.35037 Å^3
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.22
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5