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

• ChemBase编号: 551630
• 分子式: C29H31N3O4S
• 平均质量: 517.63914
• 单一同位素质量: 517.20352749
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)C
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C1CCCC1
• InChI: InChI=1S/C29H31N3O4S/c1-19(27-23-11-5-6-12-24(23)28(33)31-30-27)29(34)32(21-8-3-4-9-21)17-20-13-14-25(35-2)26(16-20)36-18-22-10-7-15-37-22/h5-7,10-16,19,21H,3-4,8-9,17-18H2,1-2H3,(H,31,33)
• InChIKey: MRPKFBDQHHHMPD-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-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3118443
• LogD (pH = 7.4): 5.3117576
• Log P: 5.3118453
• 摩尔折射率: 143.9852 cm^3
• 极化性: 54.922382 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 3.99
• LOG S: -6.79
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 8