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

• ChemBase编号: 381377
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1cc(c2occc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H21N3O3/c1-23(13-17-16-8-2-3-9-19(16)26-22-17)20(24)21-15-7-4-6-14(12-15)18-10-5-11-25-18/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,21,24)
• InChIKey: HJEOTTFTWVJOAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165284
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4190722
• LogD (pH = 7.4): 3.4190724
• Log P: 3.419073
• 摩尔折射率: 99.9643 cm^3
• 极化性: 38.05241 Å^3
• 极化表面积: 71.51 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: 3.35
• LOG S: -4.62
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 4