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

• ChemBase编号: 496192
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20ClN3O3/c1-10-5-14(26-23-10)6-12-8-25-9-17(12)22-19(24)18-11(2)15-7-13(20)3-4-16(15)21-18/h3-5,7,12,17,21H,6,8-9H2,1-2H3,(H,22,24)/t12-,17+/m1/s1
• InChIKey: NXFHZGJWKPMZLN-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-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-chloro-3-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-indole-2-carboxamide
• 别名: 5-chloro-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: 13.434548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4027176
• LogD (pH = 7.4): 2.4027228
• Log P: 2.402723
• 摩尔折射率: 99.6306 cm^3
• 极化性: 38.52861 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: 3.26
• LOG S: -4.7
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4