N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)butanamide

• ChemBase编号: 369465
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCCN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCN1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-23-17-5-4-16-11-15(14-25-18(16)12-17)13-20-19(22)3-2-6-21-7-9-24-10-8-21/h4-5,12,15H,2-3,6-11,13-14H2,1H3,(H,20,22)
• InChIKey: JUNCEZMPFRBNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)butanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)butanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-morpholin-4-ylbutanamide

理论计算性质

JChem

• Acid pKa: 15.580577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7863261
• LogD (pH = 7.4): 0.76402146
• Log P: 1.0228481
• 摩尔折射率: 96.2557 cm^3
• 极化性: 37.59794 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.65
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7