6,7-dimethyl-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 639898
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(nns1)C)CN(Cc1c2c(oc(=O)c1)cc(c(c2)C)C)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(C)c(c2)C)Cc1snnc1C
• InChI: InChI=1S/C17H19N3O2S/c1-10-5-14-13(7-17(21)22-15(14)6-11(10)2)8-20(4)9-16-12(3)18-19-23-16/h5-7H,8-9H2,1-4H3
• InChIKey: SLVFTCQRNLVVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)chromen-2-one
• 别名: 6,7-dimethyl-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.231277
• LogD (pH = 7.4): 3.0796375
• Log P: 3.1145928
• 摩尔折射率: 92.7007 cm^3
• 极化性: 34.56591 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.38
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4