1-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 420411
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H23NO2S/c1-19-11-16(7-4-8-16)15(18)17-9-12-10-20-14-6-3-2-5-13(12)14/h10H,2-9,11H2,1H3,(H,17,18)
• InChIKey: ZIWYZJFCCJUSNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.630057
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.425731
• LogD (pH = 7.4): 3.425731
• Log P: 3.425731
• 摩尔折射率: 81.5284 cm^3
• 极化性: 31.362442 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.11
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5