N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 454641
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-12-5-6-13(2)22-21(12)18(15(4)23-22)9-20(26)24-19-11-27-10-16(19)8-17-7-14(3)25-28-17/h5-7,16,19,23H,8-11H2,1-4H3,(H,24,26)/t16-,19+/m1/s1
• InChIKey: BUBVVMRPAADFOE-APWZRJJASA-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-(2,4,7-trimethyl-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-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.237622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.57182
• LogD (pH = 7.4): 2.5718253
• Log P: 2.5718255
• 摩尔折射率: 109.1906 cm^3
• 极化性: 42.214058 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: 2.05
• LOG S: -3.73
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5