4-{5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine

• ChemBase编号: 551307
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(=O)c2c(C)cccc2)C(c2sc(C(=O)N3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C21H24N2O3S/c1-15-5-2-3-6-16(15)20(24)23-10-4-7-17(23)18-8-9-19(27-18)21(25)22-11-13-26-14-12-22/h2-3,5-6,8-9,17H,4,7,10-14H2,1H3
• InChIKey: PMNJTNPIGOSSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• 别名: 4-({5-[1-(2-methylbenzoyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.09951
• LogD (pH = 7.4): 3.09951
• Log P: 3.09951
• 摩尔折射率: 106.4151 cm^3
• 极化性: 40.011948 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.32
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3