(furan-2-ylmethyl)[(4-methanesulfonylphenyl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 655812
• 分子式: C18H19NO3S2
• 平均质量: 361.47836
• 单一同位素质量: 361.08063547
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cscc2)Cc2occc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C18H19NO3S2/c1-24(20,21)18-6-4-15(5-7-18)11-19(12-16-8-10-23-14-16)13-17-3-2-9-22-17/h2-10,14H,11-13H2,1H3
• InChIKey: PBKZXXZFKDVWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(4-methanesulfonylphenyl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(4-methanesulfonylphenyl)methyl](thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)[4-(methylsulfonyl)benzyl](3-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.551528
• LogD (pH = 7.4): 3.0331814
• Log P: 3.044586
• 摩尔折射率: 97.3262 cm^3
• 极化性: 38.055725 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.04
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7