N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide

• ChemBase编号: 746024
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)C1COCC1
• Canonical SMILES: CNC(=O)c1c(NC(=O)C2COCC2)sc2c1CCCC2
• InChI: InChI=1S/C15H20N2O3S/c1-16-14(19)12-10-4-2-3-5-11(10)21-15(12)17-13(18)9-6-7-20-8-9/h9H,2-8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: ZPLUYYVMMBQAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxolane-3-carboxamide
• 别名: N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.356888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.598743
• LogD (pH = 7.4): 2.5982933
• Log P: 2.5987487
• 摩尔折射率: 82.5778 cm^3
• 极化性: 30.595442 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.87
• LOG S: -3.04
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3