N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 416318
• 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(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)C1CCCC1
• InChI: InChI=1S/C29H31N3O4S/c1-20-24-11-5-6-12-25(24)29(34)32(30-20)18-28(33)31(22-8-3-4-9-22)17-21-13-14-26(35-2)27(16-21)36-19-23-10-7-15-37-23/h5-7,10-16,22H,3-4,8-9,17-19H2,1-2H3
• InChIKey: HKOIZRRBFHHYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.536482
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.57829
• LogD (pH = 7.4): 4.57829
• Log P: 4.57829
• 摩尔折射率: 144.0479 cm^3
• 极化性: 54.9228 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -7.22
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8