2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 762467
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2C(Cc3c(C2)cccc3)C(=O)N)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H23N3O2/c1-12-8-13(2)19-17(9-12)14(3)20(24-19)22(27)25-11-16-7-5-4-6-15(16)10-18(25)21(23)26/h4-9,18,24H,10-11H2,1-3H3,(H2,23,26)
• InChIKey: HXECEIRHHIBDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.025513
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4776242
• LogD (pH = 7.4): 3.477624
• Log P: 3.4776242
• 摩尔折射率: 106.5917 cm^3
• 极化性: 41.106636 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.22
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 2