4-(1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]butanamide

• ChemBase编号: 549873
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCCc2c[nH]c3c2cccc3)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-14-9-17(27-24-14)10-16-12-26-13-20(16)23-21(25)8-4-5-15-11-22-19-7-3-2-6-18(15)19/h2-3,6-7,9,11,16,20,22H,4-5,8,10,12-13H2,1H3,(H,23,25)/t16-,20+/m1/s1
• InChIKey: VZWURNWFRPVYIO-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]butanamide
• IUPAC传统名: 4-(1H-indol-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]butanamide
• 别名: 4-(1H-indol-3-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}butanamide

理论计算性质

JChem

• Acid pKa: 15.197795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2345533
• LogD (pH = 7.4): 2.2345586
• Log P: 2.2345586
• 摩尔折射率: 103.1605 cm^3
• 极化性: 40.608242 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7