N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 328823
• 分子式: C31H32FN3O4
• 平均质量: 529.6018832
• 单一同位素质量: 529.23768474
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C31H32FN3O4/c1-22-27-12-3-4-13-28(27)31(37)35(33-22)21-30(36)34(20-26-11-7-16-38-26)19-23-8-6-10-25(18-23)39-17-15-24-9-2-5-14-29(24)32/h2-6,8-10,12-14,18,26H,7,11,15-17,19-21H2,1H3
• InChIKey: LBZFHIGJMZBBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-(4-methyl-1-oxophthalazin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.544086
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3183303
• LogD (pH = 7.4): 4.3183303
• Log P: 4.3183303
• 摩尔折射率: 147.5077 cm^3
• 极化性: 55.86752 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -7.17
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 10