1-methanesulfonyl-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1,4-diazepane

• ChemBase编号: 732181
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-19-16(15-7-4-3-5-8-15)9-10-17(19)18(22)20-11-6-12-21(14-13-20)25(2,23)24/h3-5,7-10H,6,11-14H2,1-2H3
• InChIKey: BLRSAYRMAXAWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-methanesulfonyl-4-(1-methyl-5-phenylpyrrole-2-carbonyl)-1,4-diazepane
• 别名: 1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-(methylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6910384
• LogD (pH = 7.4): 0.6910385
• Log P: 0.6910385
• 摩尔折射率: 98.2642 cm^3
• 极化性: 39.199497 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.48
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2