N-[3-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 471577
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(CCCNC(=O)COc2cc(NC(=O)CC)ccc2)CCCC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCCN1CCCC1
• InChI: InChI=1S/C18H27N3O3/c1-2-17(22)20-15-7-5-8-16(13-15)24-14-18(23)19-9-6-12-21-10-3-4-11-21/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,19,23)(H,20,22)
• InChIKey: GDUGFCVTSHLPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(3-{2-oxo-2-[(3-pyrrolidin-1-ylpropyl)amino]ethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.77032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.204701
• LogD (pH = 7.4): -0.8005854
• Log P: 1.1329392
• 摩尔折射率: 95.2401 cm^3
• 极化性: 36.30966 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9