N-methyl-N-[(5-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 342263
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S(=O)(=O)(N(Cc1oc(CN2C(C(=O)N(CC2)CC(C)C)C)cc1)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccc(o1)CN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C17H29N3O4S/c1-13(2)10-20-9-8-19(14(3)17(20)21)12-16-7-6-15(24-16)11-18(4)25(5,22)23/h6-7,13-14H,8-12H2,1-5H3
• InChIKey: KLLNAHBFFQXOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-({5-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)methyl]-2-furyl}methyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2344443
• LogD (pH = 7.4): 0.30431885
• Log P: 0.31815556
• 摩尔折射率: 97.2533 cm^3
• 极化性: 38.49061 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.0
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 6