N,N-diethyl-2-({4-[2-(2H-indazol-2-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 371775
• 分子式: C28H35N5O5
• 平均质量: 521.608
• 单一同位素质量: 521.26381925
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C28H35N5O5/c1-4-30(5-2)28(36)20-38-24-16-31(14-21-10-12-23(37-3)13-11-21)26(34)18-32(17-24)27(35)19-33-15-22-8-6-7-9-25(22)29-33/h6-13,15,24H,4-5,14,16-20H2,1-3H3
• InChIKey: HMDFCPBKXPQGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({4-[2-(2H-indazol-2-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({4-[2-(indazol-2-yl)acetyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[4-(2H-indazol-2-ylacetyl)-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 19.257034
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2532806
• LogD (pH = 7.4): 1.2532957
• Log P: 1.2532958
• 摩尔折射率: 153.4579 cm^3
• 极化性: 56.132328 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.4
• LOG S: -2.38
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 7