4-methyl-7-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 506399
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CCC(N2CCSCC2)CC1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26N2O2S/c1-15-12-20(23)24-19-13-16(2-3-18(15)19)14-21-6-4-17(5-7-21)22-8-10-25-11-9-22/h2-3,12-13,17H,4-11,14H2,1H3
• InChIKey: MRORGGMZZOOXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}chromen-2-one
• 别名: 4-methyl-7-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]-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): -2.0058198
• LogD (pH = 7.4): 0.4215441
• Log P: 2.4121158
• 摩尔折射率: 105.1845 cm^3
• 极化性: 40.61262 Å^3
• 极化表面积: 32.78 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: 2.89
• LOG S: -3.27
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3