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

• ChemBase编号: 509834
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)c2n(C)nc3c2CCCC3)cc(c1)OC
• InChI: InChI=1S/C26H36N4O5/c1-17(2)30-14-21(35-16-18-10-19(33-4)12-20(11-18)34-5)13-29(15-24(30)31)26(32)25-22-8-6-7-9-23(22)27-28(25)3/h10-12,17,21H,6-9,13-16H2,1-5H3
• InChIKey: ABWNZTRDTYFWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-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: 18.405844
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.087369
• LogD (pH = 7.4): 2.0874417
• Log P: 2.0874426
• 摩尔折射率: 143.9204 cm^3
• 极化性: 50.63293 Å^3
• 极化表面积: 86.13 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: 7
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.66
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4