3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-2H-chromen-2-one

• ChemBase编号: 649055
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C21H25NO4/c23-20(18-13-16-8-4-5-9-19(16)26-21(18)24)22-10-11-25-17(14-22)12-15-6-2-1-3-7-15/h4-5,8-9,13,15,17H,1-3,6-7,10-12,14H2
• InChIKey: RUYXCVQRYBCWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-2H-chromen-2-one
• IUPAC传统名: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]chromen-2-one
• 别名: 3-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3331769
• LogD (pH = 7.4): 3.333177
• Log P: 3.333177
• 摩尔折射率: 98.4062 cm^3
• 极化性: 38.24445 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.96
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3