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

• ChemBase编号: 431214
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)C1CNCC1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)C2CNCC2)sc2c1CCCC2
• InChI: InChI=1S/C16H23N3O2S/c1-2-18-15(21)13-11-5-3-4-6-12(11)22-16(13)19-14(20)10-7-8-17-9-10/h10,17H,2-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: GNKWLHZKVGZCCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.07739
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5959585
• LogD (pH = 7.4): -0.21267983
• Log P: 1.8772221
• 摩尔折射率: 89.0073 cm^3
• 极化性: 33.226555 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.47
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4