N-(1-benzothiophen-5-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 627059
• 分子式: C18H19NO3S
• 平均质量: 329.41336
• 单一同位素质量: 329.10856447
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19NO3S/c20-16-10-14(18(22-16)6-1-2-7-18)17(21)19-11-12-3-4-15-13(9-12)5-8-23-15/h3-5,8-9,14H,1-2,6-7,10-11H2,(H,19,21)
• InChIKey: NLSGFNOVLUJVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.401089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8239052
• LogD (pH = 7.4): 2.8239052
• Log P: 2.8239052
• 摩尔折射率: 87.3684 cm^3
• 极化性: 35.417084 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.39
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3