(2R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyloxolane-2-carboxamide

• ChemBase编号: 638886
• 分子式: C15H16ClNO2S
• 平均质量: 309.81104
• 单一同位素质量: 309.05902744
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)[C@@H]1OCCC1)C
• Canonical SMILES: O=C(N(Cc1sc2c(c1Cl)cccc2)C)[C@H]1CCCO1
• InChI: InChI=1S/C15H16ClNO2S/c1-17(15(18)11-6-4-8-19-11)9-13-14(16)10-5-2-3-7-12(10)20-13/h2-3,5,7,11H,4,6,8-9H2,1H3/t11-/m1/s1
• InChIKey: RXPJWUYRPBPSOR-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyloxolane-2-carboxamide
• IUPAC传统名: (2R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyloxolane-2-carboxamide
• 别名: (2R)-N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyltetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.932772
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.197678
• LogD (pH = 7.4): 3.197678
• Log P: 3.197678
• 摩尔折射率: 80.5406 cm^3
• 极化性: 32.450066 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.47
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3