N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylmethanesulfonamide

• ChemBase编号: 426077
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CC=CCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C18H25NO3S/c1-23(20,21)19(17-9-10-17)13-15-7-11-18(12-8-15)22-14-16-5-3-2-4-6-16/h2-3,7-8,11-12,16-17H,4-6,9-10,13-14H2,1H3
• InChIKey: CEPSHXLNNONMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylmethanesulfonamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropylmethanesulfonamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-cyclopropylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6968305
• LogD (pH = 7.4): 2.6968305
• Log P: 2.6968305
• 摩尔折射率: 93.0089 cm^3
• 极化性: 36.709133 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.51
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6