2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 824451
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: C(=O)(c1c(CN(Cc2cscc2)CC2OCCC2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C18H21NO3S/c20-18(21)17-6-2-1-4-15(17)11-19(10-14-7-9-23-13-14)12-16-5-3-8-22-16/h1-2,4,6-7,9,13,16H,3,5,8,10-12H2,(H,20,21)
• InChIKey: RFCBGJOXPXCCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3329258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7690353
• LogD (pH = 7.4): 0.72997004
• Log P: 0.76949006
• 摩尔折射率: 91.83 cm^3
• 极化性: 35.27569 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.47
• LOG S: -4.58
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7