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

• ChemBase编号: 576225
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H19NO3S/c1-19-9-12-6-7-14(20-12)16(18)17-8-11-10-21-15-5-3-2-4-13(11)15/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
• InChIKey: AEZKNBXHQJUROW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.783917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9931953
• LogD (pH = 7.4): 2.9931953
• Log P: 2.9931953
• 摩尔折射率: 83.0073 cm^3
• 极化性: 31.002544 Å^3
• 极化表面积: 51.47 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.25
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5