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

• ChemBase编号: 777340
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(c2c(c1C)cccc2)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)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-12-8-15(26-22-12)9-14-10-25-11-17(14)21-20(24)19-13(2)16-6-4-5-7-18(16)23(19)3/h4-8,14,17H,9-11H2,1-3H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: BNWNVUUSQLOCEJ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]indole-2-carboxamide
• 别名: 1,3-dimethyl-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: 16.591793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.022349
• LogD (pH = 7.4): 2.0223544
• Log P: 2.0223546
• 摩尔折射率: 99.7225 cm^3
• 极化性: 38.402027 Å^3
• 极化表面积: 69.29 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: 1
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4