N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 478938
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CC=C(CC1)C)c2)C)CCOC
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H25N3O2/c1-14-6-8-21(9-7-14)19(23)20-17-4-5-18-16(13-17)12-15(2)22(18)10-11-24-3/h4-6,12-13H,7-11H2,1-3H3,(H,20,23)
• InChIKey: ICHCCQMXFQCROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[1-(2-methoxyethyl)-2-methylindol-5-yl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.168025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6874998
• LogD (pH = 7.4): 2.687499
• Log P: 2.6874998
• 摩尔折射率: 98.9541 cm^3
• 极化性: 37.688396 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.07
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4