2-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 683539
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-24-14-17-8-3-2-6-15(17)12-19(24)20(26)22-10-11-25-21(27)18-9-5-4-7-16(18)13-23-25/h2-9,13,19H,10-12,14H2,1H3,(H,22,26)
• InChIKey: NXEDWRWYFLBNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(1-oxophthalazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.112256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5523447
• LogD (pH = 7.4): 1.9449564
• Log P: 2.1032443
• 摩尔折射率: 105.5643 cm^3
• 极化性: 39.472668 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4