2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 354215
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1nc2c(s1)CCCC2)c1ccccc1C
• InChI: InChI=1S/C25H31N3O4S/c1-17-8-3-4-9-18(17)25(15-23(30)28(24(25)31)12-7-13-32-2)14-21(29)26-16-22-27-19-10-5-6-11-20(19)33-22/h3-4,8-9H,5-7,10-16H2,1-2H3,(H,26,29)
• InChIKey: ARSHNOIKBGQLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.588552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4451058
• LogD (pH = 7.4): 2.4455116
• Log P: 2.445517
• 摩尔折射率: 126.4285 cm^3
• 极化性: 48.684937 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.1
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8