methyl 4-methoxy-3-[(2-methyl-5-oxo-1,4-diazepane-1-carbonyl)amino]benzoate

• ChemBase编号: 392353
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCC(=O)NCC1C)OC
• InChI: InChI=1S/C16H21N3O5/c1-10-9-17-14(20)6-7-19(10)16(22)18-12-8-11(15(21)24-3)4-5-13(12)23-2/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,20)(H,18,22)
• InChIKey: BNFRXJUTEVPSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-[(2-methyl-5-oxo-1,4-diazepane-1-carbonyl)amino]benzoate
• IUPAC传统名: methyl 4-methoxy-3-(2-methyl-5-oxo-1,4-diazepane-1-carbonylamino)benzoate
• 别名: methyl 4-methoxy-3-{[(2-methyl-5-oxo-1,4-diazepan-1-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 11.653139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5473477
• LogD (pH = 7.4): 0.547325
• Log P: 0.5473481
• 摩尔折射率: 87.8323 cm^3
• 极化性: 33.065334 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.97
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4