2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)propanamide

• ChemBase编号: 854660
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N(C(C(=O)N)C)C)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N(C(C(=O)N)C)C)CCC
• InChI: InChI=1S/C18H29N3O2/c1-5-11-21(12-6-2)13-15-7-9-16(10-8-15)18(23)20(4)14(3)17(19)22/h7-10,14H,5-6,11-13H2,1-4H3,(H2,19,22)
• InChIKey: UVJLHPJDOODRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)propanamide
• IUPAC传统名: 2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)propanamide
• 别名: N-(2-amino-1-methyl-2-oxoethyl)-4-[(dipropylamino)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.724299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2113534
• LogD (pH = 7.4): -0.06612712
• Log P: 2.2111006
• 摩尔折射率: 94.4184 cm^3
• 极化性: 36.14591 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 9