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

• ChemBase编号: 848015
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H23N3O4/c1-12-6-16(27-22-12)8-14-10-26-11-17(14)21-20(24)19-9-13-7-15(25-3)4-5-18(13)23(19)2/h4-7,9,14,17H,8,10-11H2,1-3H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: OUCGCTKMYQKVAY-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-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-1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-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: 16.0393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3512565
• LogD (pH = 7.4): 1.3512619
• Log P: 1.3512619
• 摩尔折射率: 101.1445 cm^3
• 极化性: 39.16452 Å^3
• 极化表面积: 78.52 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: 1
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5