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

• ChemBase编号: 550876
• 分子式: C29H31N3O4S
• 平均质量: 517.63914
• 单一同位素质量: 517.20352749
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H31N3O4S/c1-21-26-9-2-3-10-27(26)29(34)32(30-21)19-28(33)31(18-25-8-5-13-35-25)17-23-6-4-7-24(16-23)36-14-11-22-12-15-37-20-22/h2-4,6-7,9-10,12,15-16,20,25H,5,8,11,13-14,17-19H2,1H3
• InChIKey: LNAVOAPXVGFVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}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): 3.9560702
• LogD (pH = 7.4): 3.9560702
• Log P: 3.9560702
• 摩尔折射率: 144.3971 cm^3
• 极化性: 54.856647 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: 3.42
• LOG S: -6.82
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 10