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

• ChemBase编号: 318271
• 分子式: C24H30FN3O3S
• 平均质量: 459.5767032
• 单一同位素质量: 459.19919106
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N(Cc1nc2c(s1)CCCC2)C)F
• InChI: InChI=1S/C24H30FN3O3S/c1-28(15-22-26-19-5-3-4-6-20(19)32-22)23(30)10-12-24(11-9-21(29)27-24)14-16-13-17(31-2)7-8-18(16)25/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,27,29)
• InChIKey: ZSOWYDHEYHQULI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9607937
• LogD (pH = 7.4): 2.9611945
• Log P: 2.9612002
• 摩尔折射率: 121.164 cm^3
• 极化性: 46.516106 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.86
• LOG S: -3.89
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7