propan-2-yl 2-chloro-5-[(2-methyl-5-oxo-1,4-diazepane-1-carbonyl)amino]benzoate

• ChemBase编号: 627087
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl)C
• InChI: InChI=1S/C17H22ClN3O4/c1-10(2)25-16(23)13-8-12(4-5-14(13)18)20-17(24)21-7-6-15(22)19-9-11(21)3/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,22)(H,20,24)
• InChIKey: JAQRBNPIIJWCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.754987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.082447
• LogD (pH = 7.4): 2.0824451
• Log P: 2.082447
• 摩尔折射率: 95.3413 cm^3
• 极化性: 36.117207 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4