N-methyl-N-({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide

• ChemBase编号: 366407
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(N(Cc1oc(CN2CCC(=O)NCC2C)cc1)C)C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(o1)CN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H23N3O4S/c1-11-8-15-14(18)6-7-17(11)10-13-5-4-12(21-13)9-16(2)22(3,19)20/h4-5,11H,6-10H2,1-3H3,(H,15,18)
• InChIKey: IFAXBAIFOUHVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]furan-2-yl}methyl)methanesulfonamide
• 别名: N-methyl-N-({5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-furyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.66385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4646227
• LogD (pH = 7.4): -1.7097131
• Log P: -1.0650002
• 摩尔折射率: 83.2367 cm^3
• 极化性: 32.997147 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.18
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4