1-(methoxymethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 592750
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: c12c(scc1CCNC(=O)C1(COC)CCC1)CCCC2
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C17H25NO2S/c1-20-12-17(8-4-9-17)16(19)18-10-7-13-11-21-15-6-3-2-5-14(13)15/h11H,2-10,12H2,1H3,(H,18,19)
• InChIKey: YBIKRBYHVYDPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.852745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.714392
• LogD (pH = 7.4): 3.7143922
• Log P: 3.7143922
• 摩尔折射率: 86.2834 cm^3
• 极化性: 33.20172 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.38
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6