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

• ChemBase编号: 715528
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(C1OCCNC1)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(C1CNCCO1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C16H22N2O2/c19-16(15-11-17-7-8-20-15)18-10-12-5-6-13-3-1-2-4-14(13)9-12/h5-6,9,15,17H,1-4,7-8,10-11H2,(H,18,19)
• InChIKey: HRJJYSUOFIBMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)morpholine-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.426348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32163855
• LogD (pH = 7.4): 1.3748351
• Log P: 1.8720214
• 摩尔折射率: 78.4115 cm^3
• 极化性: 30.5524 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.4
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3