3-(2-methyl-1H-indol-1-yl)-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 484840
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c1-15-14-16-4-2-3-5-17(16)21(15)8-6-18(22)19-7-9-20-10-12-23-13-11-20/h2-5,14H,6-13H2,1H3,(H,19,22)
• InChIKey: NXBGQRUINYPFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-(2-morpholin-4-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.051994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63202995
• LogD (pH = 7.4): 1.3993379
• Log P: 1.4271188
• 摩尔折射率: 91.7874 cm^3
• 极化性: 36.57539 Å^3
• 极化表面积: 46.5 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.89
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6