N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 483627
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-12-7-15(26-23-12)8-14-10-25-11-19(14)22-20(24)9-17-13(2)21-18-6-4-3-5-16(17)18/h3-7,14,19,21H,8-11H2,1-2H3,(H,22,24)/t14-,19+/m1/s1
• InChIKey: ACSCUOFCQLFCLT-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.085447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5449773
• LogD (pH = 7.4): 1.5449826
• Log P: 1.5449827
• 摩尔折射率: 99.1082 cm^3
• 极化性: 38.686424 Å^3
• 极化表面积: 80.15 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: 2
• Log P: 1.13
• LOG S: -2.74
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5