2-methyl-5-oxo-N-[3-(3-phenylpropoxy)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 738708
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(OCCCc2ccccc2)ccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1cccc(c1)OCCCc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-17-16-23-21(26)12-13-25(17)22(27)24-19-10-5-11-20(15-19)28-14-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,15,17H,6,9,12-14,16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: YNPONDWFOYEMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-oxo-N-[3-(3-phenylpropoxy)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 2-methyl-5-oxo-N-[3-(3-phenylpropoxy)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 2-methyl-5-oxo-N-[3-(3-phenylpropoxy)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.93771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.001574
• LogD (pH = 7.4): 3.0015728
• Log P: 3.001574
• 摩尔折射率: 109.7756 cm^3
• 极化性: 41.74949 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6