N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(morpholin-3-yl)acetamide

• ChemBase编号: 482297
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(CC1NCCOC1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(CC1NCCOC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H22N2O3/c19-16(9-14-11-20-7-5-17-14)18-10-12-3-4-15-13(8-12)2-1-6-21-15/h3-4,8,14,17H,1-2,5-7,9-11H2,(H,18,19)
• InChIKey: IENAKKHJZLGRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(morpholin-3-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.480951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4575568
• LogD (pH = 7.4): 0.25900963
• Log P: 0.8313767
• 摩尔折射率: 79.9274 cm^3
• 极化性: 31.313822 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.86
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 4