5-methoxy-3-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 337875
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H23N3O4/c1-11-6-15(27-23-11)7-13-9-26-10-18(13)22-20(24)19-12(2)16-8-14(25-3)4-5-17(16)21-19/h4-6,8,13,18,21H,7,9-10H2,1-3H3,(H,22,24)/t13-,18+/m1/s1
• InChIKey: WDUSDNGXMYPKRS-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6410017
• LogD (pH = 7.4): 1.641007
• Log P: 1.6410072
• 摩尔折射率: 101.289 cm^3
• 极化性: 39.168 Å^3
• 极化表面积: 89.38 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 5