N-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 648178
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c1-15-13-16-7-3-4-9-19(16)23(15)12-10-20(24)22-18(14-25-2)17-8-5-6-11-21-17/h3-9,11,13,18H,10,12,14H2,1-2H3,(H,22,24)
• InChIKey: NBPAFQPJYKQQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.9788685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3677003
• LogD (pH = 7.4): 2.3800669
• Log P: 2.380228
• 摩尔折射率: 97.4161 cm^3
• 极化性: 38.95085 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7