2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 693895
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-13-6-7-15(11-17(13)24-9-8-23-21(24)28)20(27)25-12-16-5-3-2-4-14(16)10-18(25)19(22)26/h2-7,11,18H,8-10,12H2,1H3,(H2,22,26)(H,23,28)
• InChIKey: PKXYRUFUBKSOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.266366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2524003
• LogD (pH = 7.4): 1.2524003
• Log P: 1.2524003
• 摩尔折射率: 105.1286 cm^3
• 极化性: 39.504654 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.86
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3