2-methyl-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 411676
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(SCc2ccc(cc2)C)cccc1
• Canonical SMILES: O=C1CCN(C(CN1)C)C(=O)Nc1ccccc1SCc1ccc(cc1)C
• InChI: InChI=1S/C21H25N3O2S/c1-15-7-9-17(10-8-15)14-27-19-6-4-3-5-18(19)23-21(26)24-12-11-20(25)22-13-16(24)2/h3-10,16H,11-14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: FPCFOFJLBPYLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: 2-methyl-N-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)-5-oxo-1,4-diazepane-1-carboxamide
• 别名: 2-methyl-N-{2-[(4-methylbenzyl)thio]phenyl}-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.404043
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.463876
• LogD (pH = 7.4): 3.463872
• Log P: 3.463876
• 摩尔折射率: 111.8057 cm^3
• 极化性: 42.275455 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4