2-(3-methoxybenzamido)-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 314861
• 分子式: C23H26N4O5S
• 平均质量: 470.54134
• 单一同位素质量: 470.16239095
• SMILES: c12c(nc(s1)NC(=O)c1cc(OC)ccc1)CC(C(=O)NCCCN1C(=O)CCC1)CC2=O
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C23H26N4O5S/c1-32-16-6-2-5-14(11-16)22(31)26-23-25-17-12-15(13-18(28)20(17)33-23)21(30)24-8-4-10-27-9-3-7-19(27)29/h2,5-6,11,15H,3-4,7-10,12-13H2,1H3,(H,24,30)(H,25,26,31)
• InChIKey: SWJZBUDCMDEMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxybenzamido)-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(3-methoxybenzamido)-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(3-methoxybenzoyl)amino]-7-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.474136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7367153
• LogD (pH = 7.4): 0.73668104
• Log P: 0.7367159
• 摩尔折射率: 123.3752 cm^3
• 极化性: 46.48316 Å^3
• 极化表面积: 117.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.34
• 极化表面积: 117.7 Å^2
• 可自由旋转的化学键: 7