N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)morpholine-4-carboxamide

• ChemBase编号: 329860
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C(=O)(N1CCOCC1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(N1CCOCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H20N2O3/c18-15(17-5-7-19-8-6-17)16-10-12-9-13-3-1-2-4-14(13)20-11-12/h1-4,12H,5-11H2,(H,16,18)
• InChIKey: MJWNOEJSTPOPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)morpholine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.122598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87715346
• LogD (pH = 7.4): 0.8771536
• Log P: 0.87715364
• 摩尔折射率: 75.3792 cm^3
• 极化性: 29.17091 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.6
• LOG S: -2.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2