N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 764631
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C1CC1
• InChI: InChI=1S/C29H35N3O4/c1-19(27-23-11-7-8-12-24(23)28(33)31-30-27)29(34)32(21-14-15-21)18-20-13-16-25(35-2)26(17-20)36-22-9-5-3-4-6-10-22/h7-8,11-13,16-17,19,21-22H,3-6,9-10,14-15,18H2,1-2H3,(H,31,33)
• InChIKey: LHDSONKJWJSQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-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): 5.0291915
• LogD (pH = 7.4): 5.029105
• Log P: 5.0291924
• 摩尔折射率: 138.8959 cm^3
• 极化性: 53.30745 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.85
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 7