3-(carbamoylmethoxy)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 612517
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(CC1CN(c2ccccc2)CC1)C)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O3/c1-23(13-16-10-11-24(14-16)18-7-3-2-4-8-18)21(26)17-6-5-9-19(12-17)27-15-20(22)25/h2-9,12,16H,10-11,13-15H2,1H3,(H2,22,25)
• InChIKey: MXUZNMGRTMZYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.205542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6086091
• LogD (pH = 7.4): 1.7578455
• Log P: 1.7601228
• 摩尔折射率: 105.3676 cm^3
• 极化性: 39.78472 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7