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

• ChemBase编号: 656162
• 分子式: C29H31N3O3S
• 平均质量: 501.63974
• 单一同位素质量: 501.20861287
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C29H31N3O3S/c1-20(27-25-13-4-5-14-26(25)28(33)31-30-27)29(34)32(22-9-2-3-10-22)19-21-8-6-11-23(18-21)35-16-15-24-12-7-17-36-24/h4-8,11-14,17-18,20,22H,2-3,9-10,15-16,19H2,1H3,(H,31,33)
• InChIKey: PBYRNRDQJMABEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• IUPAC传统名: N-cyclopentyl-2-(4-oxo-3H-phthalazin-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• 别名: N-cyclopentyl-2-(4-oxo-3,4-dihydro-1-phthalazinyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.043284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.758177
• LogD (pH = 7.4): 5.7580905
• Log P: 5.7581778
• 摩尔折射率: 142.3874 cm^3
• 极化性: 54.155983 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -7.32
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 9