(2R)-N-tert-butyl-N-(thiophen-3-ylmethyl)oxolane-2-carboxamide

• ChemBase编号: 785897
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: N(C(=O)[C@@H]1OCCC1)(Cc1cscc1)C(C)(C)C
• Canonical SMILES: O=C(N(C(C)(C)C)Cc1cscc1)[C@H]1CCCO1
• InChI: InChI=1S/C14H21NO2S/c1-14(2,3)15(9-11-6-8-18-10-11)13(16)12-5-4-7-17-12/h6,8,10,12H,4-5,7,9H2,1-3H3/t12-/m1/s1
• InChIKey: GLMDWJPTGSOCOG-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-tert-butyl-N-(thiophen-3-ylmethyl)oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-tert-butyl-N-(thiophen-3-ylmethyl)oxolane-2-carboxamide
• 别名: (2R)-N-(tert-butyl)-N-(3-thienylmethyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.85332
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4195707
• LogD (pH = 7.4): 2.4195707
• Log P: 2.4195707
• 摩尔折射率: 73.523 cm^3
• 极化性: 28.571354 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.58
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4