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

• ChemBase编号: 771870
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCc2c[nH]c3c2cccc3)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c1-13-8-16(26-23-13)9-15-11-25-12-19(15)22-20(24)7-6-14-10-21-18-5-3-2-4-17(14)18/h2-5,8,10,15,19,21H,6-7,9,11-12H2,1H3,(H,22,24)/t15-,19+/m1/s1
• InChIKey: MBEQJMODHPXOKE-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.145325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7899846
• LogD (pH = 7.4): 1.78999
• Log P: 1.78999
• 摩尔折射率: 98.5595 cm^3
• 极化性: 38.766506 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6