3-({1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 764074
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)COc1cccc(c1C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-5-3-8-20(16(15)2)27-14-21(25)24-10-9-18(13-24)11-17-6-4-7-19(12-17)22(23)26/h3-8,12,18H,9-11,13-14H2,1-2H3,(H2,23,26)
• InChIKey: YHSALLDYPQJHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.487779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1605928
• LogD (pH = 7.4): 3.1605935
• Log P: 3.1605933
• 摩尔折射率: 106.0908 cm^3
• 极化性: 40.328125 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: 2.99
• LOG S: -4.42
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6