5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}furan-2-carboxamide

• ChemBase编号: 548980
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(oc(cc1)COC)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H30N2O4/c1-23-14-16-6-7-17(25-16)18(22)20-15-19(8-4-2-3-5-9-19)21-10-12-24-13-11-21/h6-7H,2-5,8-15H2,1H3,(H,20,22)
• InChIKey: PBSHGHZNHULRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[(1-morpholin-4-ylcycloheptyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.852348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21986468
• LogD (pH = 7.4): 1.6784104
• Log P: 1.8713386
• 摩尔折射率: 96.467 cm^3
• 极化性: 37.28674 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.19
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6