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

• ChemBase编号: 680852
• 分子式: C29H37N3O5
• 平均质量: 507.62118
• 单一同位素质量: 507.2733213
• SMILES: [C@H]1(C(=O)N2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)Cc2ccc(cc2)OC)[C@@H](C1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C29H37N3O5/c1-4-30(5-2)28(34)20-37-24-17-31(16-21-11-13-23(36-3)14-12-21)27(33)19-32(18-24)29(35)26-15-25(26)22-9-7-6-8-10-22/h6-14,24-26H,4-5,15-20H2,1-3H3/t24?,25-,26+/m0/s1
• InChIKey: SCKUPBDRWKIHLL-XBCLTQTASA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-[(1-(4-methoxybenzyl)-2-oxo-4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-1,4-diazepan-6-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 19.258373
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.976153
• LogD (pH = 7.4): 1.9761531
• Log P: 1.9761531
• 摩尔折射率: 141.0202 cm^3
• 极化性: 54.770916 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -2.76
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7