N-[4-({[2-(1-methylpyrrolidin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 371906
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(CCNC(=O)COc2ccc(NC(=O)CC)cc2)CCC1)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C18H27N3O3/c1-3-17(22)20-14-6-8-16(9-7-14)24-13-18(23)19-11-10-15-5-4-12-21(15)2/h6-9,15H,3-5,10-13H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: ATHZZOGWZSBFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(1-methylpyrrolidin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(1-methylpyrrolidin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.575069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1476827
• LogD (pH = 7.4): -0.7492942
• Log P: 1.1927063
• 摩尔折射率: 94.9103 cm^3
• 极化性: 36.30892 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8