6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 632623
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C26H36N4O4/c1-18(2)13-29-14-21(34-17-19-8-7-9-20(12-19)33-4)15-30(16-24(29)31)26(32)25-22-10-5-6-11-23(22)27-28(25)3/h7-9,12,18,21H,5-6,10-11,13-17H2,1-4H3
• InChIKey: HICLSUSAMJQRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-4-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431602
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7159605
• LogD (pH = 7.4): 2.7160332
• Log P: 2.7160342
• 摩尔折射率: 142.034 cm^3
• 极化性: 49.93359 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.49
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5