4-cyano-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 859037
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H22N2O4/c1-22-15-3-2-14-8-13(11-24-16(14)9-15)10-20-17(21)18(12-19)4-6-23-7-5-18/h2-3,9,13H,4-8,10-11H2,1H3,(H,20,21)
• InChIKey: TWRRWKGFYMQYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: 4-cyano-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]oxane-4-carboxamide
• 别名: 4-cyano-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 80.58 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.589155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0508064
• LogD (pH = 7.4): 1.0483576
• Log P: 1.0508378
• 摩尔折射率: 88.246 cm^3
• 极化性: 34.098114 Å^3
• 极化表面积: 80.58 Å^2
• 可自由旋转的化学键: 4