4-[4-(dimethylamino)benzoyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 335445
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(Cc2ccc(cc2)OC)C(=O)CN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H29N3O4/c1-24(2)19-9-7-18(8-10-19)23(28)26-15-21(30-4)14-25(22(27)16-26)13-17-5-11-20(29-3)12-6-17/h5-12,21H,13-16H2,1-4H3
• InChIKey: DYNXAANADMOEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)benzoyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[4-(dimethylamino)benzoyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-[4-(dimethylamino)benzoyl]-6-methoxy-1-(4-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388618
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9018595
• LogD (pH = 7.4): 1.9056942
• Log P: 1.9057434
• 摩尔折射率: 116.8791 cm^3
• 极化性: 44.16156 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.19
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3