N,N-dimethyl-3-[4-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 694648
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(Nc1ccc(CCC(=O)N(C)C)cc1)NCCCC1COCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCC(=O)N(C)C)NCCCC1COCC1
• InChI: InChI=1S/C19H29N3O3/c1-22(2)18(23)10-7-15-5-8-17(9-6-15)21-19(24)20-12-3-4-16-11-13-25-14-16/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3,(H2,20,21,24)
• InChIKey: BTYHIBDLFHDTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[4-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• 别名: N,N-dimethyl-3-{4-[({[3-(tetrahydrofuran-3-yl)propyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.576487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6901686
• LogD (pH = 7.4): 1.6901684
• Log P: 1.6901687
• 摩尔折射率: 99.9131 cm^3
• 极化性: 37.77613 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: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8