(2S)-2-[(5-ethanesulfonamido-1-methyl-2-phenyl-1H-1,3-benzodiazol-7-yl)formamido]-3-methylbutanamide

• ChemBase编号: 399668
• 分子式: C22H27N5O4S
• 平均质量: 457.54588
• 单一同位素质量: 457.17837537
• SMILES: n1(c(nc2c1c(C(=O)N[C@H](C(=O)N)C(C)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N[C@H](C(=O)N)C(C)C)C)c1ccccc1
• InChI: InChI=1S/C22H27N5O4S/c1-5-32(30,31)26-15-11-16(22(29)25-18(13(2)3)20(23)28)19-17(12-15)24-21(27(19)4)14-9-7-6-8-10-14/h6-13,18,26H,5H2,1-4H3,(H2,23,28)(H,25,29)/t18-/m0/s1
• InChIKey: QOWBPCUYPDLBAO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(5-ethanesulfonamido-1-methyl-2-phenyl-1H-1,3-benzodiazol-7-yl)formamido]-3-methylbutanamide
• IUPAC传统名: (2S)-2-[(6-ethanesulfonamido-3-methyl-2-phenyl-1,3-benzodiazol-4-yl)formamido]-3-methylbutanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-5-[(ethylsulfonyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.4655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5038812
• LogD (pH = 7.4): 1.5584592
• Log P: 1.5917032
• 摩尔折射率: 131.8938 cm^3
• 极化性: 48.910957 Å^3
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.88
• LOG S: -3.55
• 极化表面积: 136.18 Å^2
• 可自由旋转的化学键: 5