3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 459247
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: n1c2c(sc1CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)CCCC2
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCc2nc3c(s2)CCCC3)CCC(=O)N1
• InChI: InChI=1S/C23H29N3O3S/c1-29-17-8-6-16(7-9-17)14-23(13-11-21(28)26-23)12-10-20(27)24-15-22-25-18-4-2-3-5-19(18)30-22/h6-9H,2-5,10-15H2,1H3,(H,24,27)(H,26,28)
• InChIKey: PNFRJGAARWENSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.367467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.594411
• LogD (pH = 7.4): 2.5948167
• Log P: 2.5948222
• 摩尔折射率: 116.0509 cm^3
• 极化性: 44.971672 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.5
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7