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

• ChemBase编号: 584859
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H21N3O4/c1-11-5-15(26-22-11)7-13-9-25-10-18(13)21-19(23)17-8-12-6-14(24-2)3-4-16(12)20-17/h3-6,8,13,18,20H,7,9-10H2,1-2H3,(H,21,23)/t13-,18+/m1/s1
• InChIKey: HEBSEDOWQXBOGM-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-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-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-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: 12.688995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1275804
• LogD (pH = 7.4): 1.1275837
• Log P: 1.1275858
• 摩尔折射率: 96.2478 cm^3
• 极化性: 37.4061 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: 1.93
• LOG S: -3.43
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 5