N-[3-(2,4-dimethyl-1,4-diazepane-1-carbonyl)phenyl]propanamide

• ChemBase编号: 516933
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C(CN(CCC1)C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCCN(CC1C)C
• InChI: InChI=1S/C17H25N3O2/c1-4-16(21)18-15-8-5-7-14(11-15)17(22)20-10-6-9-19(3)12-13(20)2/h5,7-8,11,13H,4,6,9-10,12H2,1-3H3,(H,18,21)
• InChIKey: VLVAMAUBKRCXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,4-dimethyl-1,4-diazepane-1-carbonyl)phenyl]propanamide
• IUPAC传统名: N-[3-(2,4-dimethyl-1,4-diazepane-1-carbonyl)phenyl]propanamide
• 别名: N-{3-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.83921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0667582
• LogD (pH = 7.4): 0.7068673
• Log P: 1.5331388
• 摩尔折射率: 89.754 cm^3
• 极化性: 33.56783 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3