N-ethyl-2-(3-methanesulfonamidopropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 760508
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)CCNS(=O)(=O)C
• Canonical SMILES: CCNC(=O)c1c(NC(=O)CCNS(=O)(=O)C)sc2c1CCCC2
• InChI: InChI=1S/C15H23N3O4S2/c1-3-16-14(20)13-10-6-4-5-7-11(10)23-15(13)18-12(19)8-9-17-24(2,21)22/h17H,3-9H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: MWKGXRPJELWYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-methanesulfonamidopropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-ethyl-2-(3-methanesulfonamidopropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-ethyl-2-({3-[(methylsulfonyl)amino]propanoyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.367934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4499748
• LogD (pH = 7.4): 1.4495405
• Log P: 1.4499804
• 摩尔折射率: 94.4346 cm^3
• 极化性: 36.013577 Å^3
• 极化表面积: 104.37 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: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.57
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6