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

• ChemBase编号: 475192
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-12-9-13-5-3-4-6-15(13)19(12)8-7-17(20)18-14-10-22-11-16(14)21-2/h3-6,9,14,16H,7-8,10-11H2,1-2H3,(H,18,20)/t14-,16-/m0/s1
• InChIKey: BEXZOBOBNQTGID-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[(3S,4R)-4-methoxyoxolan-3-yl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.643542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4810328
• LogD (pH = 7.4): 1.4810326
• Log P: 1.4810328
• 摩尔折射率: 84.1522 cm^3
• 极化性: 33.885777 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.9
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5