3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 390976
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H20N2O3/c20-17(18-10-13-8-11-1-2-12(13)7-11)19-14-3-4-15-16(9-14)22-6-5-21-15/h1-4,9,11-13H,5-8,10H2,(H2,18,19,20)/t11-,12+,13+/m1/s1
• InChIKey: CGJJQYLRIUNKSV-AGIUHOORSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.731574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0323246
• LogD (pH = 7.4): 2.0323243
• Log P: 2.0323246
• 摩尔折射率: 85.0074 cm^3
• 极化性: 31.851524 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.83
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3