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

• ChemBase编号: 636796
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(c(N2CCCC2)cc1)Cl
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C20H24ClN3O3/c1-13-8-16(27-23-13)9-15-11-26-12-18(15)22-20(25)14-4-5-19(17(21)10-14)24-6-2-3-7-24/h4-5,8,10,15,18H,2-3,6-7,9,11-12H2,1H3,(H,22,25)/t15-,18+/m1/s1
• InChIKey: UXCJJVFCBRQDBD-QAPCUYQASA-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-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: 3-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(pyrrolidin-1-yl)benzamide
• 别名: 3-chloro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.354155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3843684
• LogD (pH = 7.4): 2.3843799
• Log P: 2.3843799
• 摩尔折射率: 105.595 cm^3
• 极化性: 39.37382 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.42
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5