2-(cyclopropylamino)-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 561783
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCCO)CNC1CC1
• Canonical SMILES: OCCCN(C(=O)CNC1CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c22-12-4-11-21(19(23)13-20-17-9-10-17)14-16-7-3-6-15-5-1-2-8-18(15)16/h1-3,5-8,17,20,22H,4,9-14H2
• InChIKey: JBHLIFIYCAZEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: 2-(cyclopropylamino)-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)acetamide
• 别名: N~2~-cyclopropyl-N~1~-(3-hydroxypropyl)-N~1~-(1-naphthylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3753564
• LogD (pH = 7.4): 0.27490583
• Log P: 1.4748865
• 摩尔折射率: 91.8253 cm^3
• 极化性: 37.060917 Å^3
• 极化表面积: 52.57 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: 1.56
• LOG S: -2.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8