N'-cyclohexyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N'-methylbutanediamide

• ChemBase编号: 840561
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N(C1CCCCC1)C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H32N2O4/c1-24(18-6-4-3-5-7-18)22(26)11-10-21(25)23-14-16-12-17-8-9-19(27-2)13-20(17)28-15-16/h8-9,13,16,18H,3-7,10-12,14-15H2,1-2H3,(H,23,25)
• InChIKey: UCBBLWQFLAWMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclohexyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N'-methylbutanediamide
• IUPAC传统名: N'-cyclohexyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N'-methylsuccinamide
• 别名: N-cyclohexyl-N'-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.635971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.088719
• LogD (pH = 7.4): 2.088719
• Log P: 2.088719
• 摩尔折射率: 107.8209 cm^3
• 极化性: 42.111874 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7