4-(cyclopropylmethyl)-N,N-dimethyl-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide

• ChemBase编号: 617383
• 分子式: C14H27N3O3S
• 平均质量: 317.44748
• 单一同位素质量: 317.17731274
• SMILES: S(=O)(=O)(N1CC(N(C(=O)CC1)CC1CC1)C(C)C)N(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H27N3O3S/c1-11(2)13-10-16(21(19,20)15(3)4)8-7-14(18)17(13)9-12-5-6-12/h11-13H,5-10H2,1-4H3
• InChIKey: COLMGQGHLJQQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-N,N-dimethyl-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17192659
• LogD (pH = 7.4): 0.17192847
• Log P: 0.17192848
• 摩尔折射率: 82.2154 cm^3
• 极化性: 33.142746 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3