N-{[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 675304
• 分子式: C18H33N3O3S
• 平均质量: 371.53792
• 单一同位素质量: 371.22426293
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(CCN1CCCCCC1)CC)C)C
• Canonical SMILES: CCN(Cc1ccc(o1)CN(S(=O)(=O)C)C)CCN1CCCCCC1
• InChI: InChI=1S/C18H33N3O3S/c1-4-20(13-14-21-11-7-5-6-8-12-21)16-18-10-9-17(24-18)15-19(2)25(3,22)23/h9-10H,4-8,11-16H2,1-3H3
• InChIKey: MNSASNRLMSHHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-[(5-{[(2-azepan-1-ylethyl)(ethyl)amino]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): -2.2851632
• LogD (pH = 7.4): -0.8705406
• Log P: 1.2286075
• 摩尔折射率: 102.7947 cm^3
• 极化性: 40.60759 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.14
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 8