N-(naphthalen-1-yl)-3-{[(1s,4s)-4-hydroxycyclohexyl]formamido}propanamide

• ChemBase编号: 556032
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(NC(=O)CCNC(=O)[C@@H]2CC[C@@H](CC2)O)c2c(ccc1)cccc2
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCCC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H24N2O3/c23-16-10-8-15(9-11-16)20(25)21-13-12-19(24)22-18-7-3-5-14-4-1-2-6-17(14)18/h1-7,15-16,23H,8-13H2,(H,21,25)(H,22,24)/t15-,16+
• InChIKey: YVUTYGNNRKJUFL-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(naphthalen-1-yl)-3-{[(1s,4s)-4-hydroxycyclohexyl]formamido}propanamide
• IUPAC传统名: N-(naphthalen-1-yl)-3-{[(1s,4s)-4-hydroxycyclohexyl]formamido}propanamide
• 别名: cis-4-hydroxy-N-[3-(1-naphthylamino)-3-oxopropyl]cyclohexanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.414263
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.058946
• LogD (pH = 7.4): 2.0589457
• Log P: 2.0589461
• 摩尔折射率: 97.7458 cm^3
• 极化性: 38.54549 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.14
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5