3-({1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 456369
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)c2sc(cc2)COC)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H22N2O3S/c1-24-12-16-5-6-17(25-16)19(23)21-8-7-14(11-21)9-13-3-2-4-15(10-13)18(20)22/h2-6,10,14H,7-9,11-12H2,1H3,(H2,20,22)
• InChIKey: QEVJZLJHVQGOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-[(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}pyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3921185
• LogD (pH = 7.4): 2.392119
• Log P: 2.392119
• 摩尔折射率: 98.9579 cm^3
• 极化性: 37.13287 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6