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

• ChemBase编号: 706243
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)C1NCC=C1
• Canonical SMILES: CNC(=O)c1c(NC(=O)C2C=CCN2)sc2c1CCCC2
• InChI: InChI=1S/C15H19N3O2S/c1-16-14(20)12-9-5-2-3-7-11(9)21-15(12)18-13(19)10-6-4-8-17-10/h4,6,10,17H,2-3,5,7-8H2,1H3,(H,16,20)(H,18,19)
• InChIKey: WOKYPXOAWYZQKE-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]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.141516
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3475361
• LogD (pH = 7.4): 1.274053
• Log P: 2.3152385
• 摩尔折射率: 84.8113 cm^3
• 极化性: 31.146555 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 1.73
• LOG S: -2.91
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3