N-cyclopropyl-3-hydroxy-N-(naphthalen-1-ylmethyl)propanamide

• ChemBase编号: 856313
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: N(Cc1c2c(ccc1)cccc2)(C1CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N(C1CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C17H19NO2/c19-11-10-17(20)18(15-8-9-15)12-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15,19H,8-12H2
• InChIKey: OADYGMCSJXYKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-hydroxy-N-(naphthalen-1-ylmethyl)propanamide
• IUPAC传统名: N-cyclopropyl-3-hydroxy-N-(naphthalen-1-ylmethyl)propanamide
• 别名: N-cyclopropyl-3-hydroxy-N-(1-naphthylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.771088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0163429
• LogD (pH = 7.4): 2.0163429
• Log P: 2.0163429
• 摩尔折射率: 78.9349 cm^3
• 极化性: 31.847672 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.87
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5