3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 579089
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-16(26-23-13)10-15-11-25-12-19(15)22-20(24)21-18-8-4-6-14-5-2-3-7-17(14)18/h4,6,8-9,15,19H,2-3,5,7,10-12H2,1H3,(H2,21,22,24)/t15-,19+/m1/s1
• InChIKey: BBWKVDUSMXIYBF-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.642735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7722673
• LogD (pH = 7.4): 2.7722723
• Log P: 2.7722728
• 摩尔折射率: 100.7641 cm^3
• 极化性: 37.510197 Å^3
• 极化表面积: 76.39 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: 2
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 4