1-{4-[(dipropylamino)methyl]benzoyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 600412
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2ccc(CN(CCC)CCC)cc2)CCC(=O)NCC1C
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N1CCC(=O)NCC1C)CCC
• InChI: InChI=1S/C20H31N3O2/c1-4-11-22(12-5-2)15-17-6-8-18(9-7-17)20(25)23-13-10-19(24)21-14-16(23)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,21,24)
• InChIKey: MRPNEODTQXWPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dipropylamino)methyl]benzoyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{4-[(dipropylamino)methyl]benzoyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{4-[(dipropylamino)methyl]benzoyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.07025114
• Log P: 2.3480754
• 摩尔折射率: 101.9704 cm^3
• 极化性: 39.10081 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.212037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0744847

Provided by Chembridge

• Log P: 2.67
• LOG S: -4.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1