1-[4-(furan-2-ylmethoxy)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methylurea

• ChemBase编号: 506937
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)Nc1ccc(cc1)OCc1ccco1)C
• InChI: InChI=1S/C17H20N2O5/c1-19(15-10-22-11-16(15)20)17(21)18-12-4-6-13(7-5-12)24-9-14-3-2-8-23-14/h2-8,15-16,20H,9-11H2,1H3,(H,18,21)/t15-,16-/m0/s1
• InChIKey: NNACSJJATBYEDG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methylurea
• IUPAC传统名: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methylurea
• 别名: N'-[4-(2-furylmethoxy)phenyl]-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.532683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.162743
• LogD (pH = 7.4): 1.1627426
• Log P: 1.162743
• 摩尔折射率: 87.565 cm^3
• 极化性: 33.327755 Å^3
• 极化表面积: 84.17 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: 2
• Log P: 0.74
• LOG S: -2.26
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5