N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 421812
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CN(C(=O)C1CCC(=O)NC(=O)N1)Cc1cc(Cl)ccc1OCC
• InChI: InChI=1S/C16H20ClN3O4/c1-3-24-13-6-4-11(17)8-10(13)9-20(2)15(22)12-5-7-14(21)19-16(23)18-12/h4,6,8,12H,3,5,7,9H2,1-2H3,(H2,18,19,21,23)
• InChIKey: BAYKCWGJLPTOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.045442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9334558
• LogD (pH = 7.4): 0.9333599
• Log P: 0.9334571
• 摩尔折射率: 88.5752 cm^3
• 极化性: 34.286713 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.99
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5