2-methyl-1-(2-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)-1,4-diazepan-5-one

• ChemBase编号: 616237
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N1CCC(=O)NCC1C)c1c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1ccccc1NCc1sccc1C)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-8-10-25-17(13)12-20-16-6-4-3-5-15(16)19(24)22-9-7-18(23)21-11-14(22)2/h3-6,8,10,14,20H,7,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: PGDVHHQNYFGYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-(2-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)-1,4-diazepan-5-one
• 别名: 2-methyl-1-(2-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.343933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9215138
• LogD (pH = 7.4): 2.921571
• Log P: 2.9215717
• 摩尔折射率: 101.62 cm^3
• 极化性: 37.686596 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: 2.32
• LOG S: -3.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4