N-(5,6,7,8-tetrahydronaphthalen-1-yl)morpholine-2-carboxamide

• ChemBase编号: 726354
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)C1OCCNC1
• Canonical SMILES: O=C(C1CNCCO1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C15H20N2O2/c18-15(14-10-16-8-9-19-14)17-13-7-3-5-11-4-1-2-6-12(11)13/h3,5,7,14,16H,1-2,4,6,8-10H2,(H,17,18)
• InChIKey: CVADLKMZDHYUTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5,6,7,8-tetrahydronaphthalen-1-yl)morpholine-2-carboxamide
• IUPAC传统名: N-(5,6,7,8-tetrahydronaphthalen-1-yl)morpholine-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydro-1-naphthalenyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.872662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.028048227
• LogD (pH = 7.4): 1.6683007
• Log P: 2.1651168
• 摩尔折射率: 75.3573 cm^3
• 极化性: 28.702967 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.53
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 2