N-(2-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)morpholine-4-carboxamide

• ChemBase编号: 318313
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)C2CN(C(=O)Nc3c(C)cccc3)CCO2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCOC(C1)C(=O)N1CCc2c(C1)cccc2)Nc1ccccc1C
• InChI: InChI=1S/C22H25N3O3/c1-16-6-2-5-9-19(16)23-22(27)25-12-13-28-20(15-25)21(26)24-11-10-17-7-3-4-8-18(17)14-24/h2-9,20H,10-15H2,1H3,(H,23,27)
• InChIKey: OKXXMCVWSAROBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)morpholine-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methylphenyl)morpholine-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2-methylphenyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.574576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7143943
• LogD (pH = 7.4): 2.714394
• Log P: 2.7143946
• 摩尔折射率: 108.8745 cm^3
• 极化性: 41.033585 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2