methyl 4-({6-[(diethylcarbamoyl)methoxy]-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase编号: 587476
• 分子式: C28H37N3O6
• 平均质量: 511.60988
• 单一同位素质量: 511.26823592
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(C(=O)OC)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCC(=O)N(CC)CC)CN(CC1=O)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C28H37N3O6/c1-5-30(6-2)27(33)20-37-25-17-29(15-21-7-11-23(12-8-21)28(34)36-4)19-26(32)31(18-25)16-22-9-13-24(35-3)14-10-22/h7-14,25H,5-6,15-20H2,1-4H3
• InChIKey: PMLGYNLDWOGBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({6-[(diethylcarbamoyl)methoxy]-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({6-[(diethylcarbamoyl)methoxy]-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl}methyl)benzoate
• 别名: methyl 4-{[6-[2-(diethylamino)-2-oxoethoxy]-4-(4-methoxybenzyl)-3-oxo-1,4-diazepan-1-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5068913
• LogD (pH = 7.4): 2.2506351
• Log P: 2.2765896
• 摩尔折射率: 141.3441 cm^3
• 极化性: 54.71603 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.56
• LOG S: -1.12
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8