3-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-propoxybenzamide

• ChemBase编号: 753114
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H23ClN2O4/c1-3-6-25-18-5-4-13(9-16(18)20)19(23)21-17-11-24-10-14(17)8-15-7-12(2)22-26-15/h4-5,7,9,14,17H,3,6,8,10-11H2,1-2H3,(H,21,23)/t14-,17+/m1/s1
• InChIKey: NHBQPLOTORFFDL-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-propoxybenzamide
• IUPAC传统名: 3-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-propoxybenzamide
• 别名: 3-chloro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-propoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.758472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5921922
• LogD (pH = 7.4): 2.5921977
• Log P: 2.5921977
• 摩尔折射率: 99.3612 cm^3
• 极化性: 37.82936 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.6
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7