N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)oxane-2-carboxamide

• ChemBase编号: 658463
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H21NO2S/c17-15(13-6-3-4-8-18-13)16-9-11-10-19-14-7-2-1-5-12(11)14/h10,13H,1-9H2,(H,16,17)
• InChIKey: NKGAAQSKSSFFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)oxane-2-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)oxane-2-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.349683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1711974
• LogD (pH = 7.4): 3.1711972
• Log P: 3.1711974
• 摩尔折射率: 76.842 cm^3
• 极化性: 29.525705 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.4
• LOG S: -3.29
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3