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

• ChemBase编号: 760312
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H23N3O3/c1-11-4-5-17-16(6-11)13(3)19(21-17)20(24)22-18-10-25-9-14(18)8-15-7-12(2)23-26-15/h4-7,14,18,21H,8-10H2,1-3H3,(H,22,24)/t14-,18+/m1/s1
• InChIKey: VJQDERAYNHEWET-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3120944
• LogD (pH = 7.4): 2.3120997
• Log P: 2.3121
• 摩尔折射率: 99.867 cm^3
• 极化性: 38.404247 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.27
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4