4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 385021
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H15N3O2/c22-17-15-8-4-3-7-14(15)16(19-20-17)18(23)21-10-9-12-5-1-2-6-13(12)11-21/h1-8H,9-11H2,(H,20,22)
• InChIKey: PFGJQRHPVRWGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2H-phthalazin-1-one
• 别名: 4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 10.809373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1993976
• LogD (pH = 7.4): 2.1992495
• Log P: 2.1993995
• 摩尔折射率: 87.329 cm^3
• 极化性: 32.417164 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.09
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 1