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

• ChemBase编号: 668624
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: n1c(sc2c1CCCC2)C(NCc1c2c(oc(=O)c1)cc(c(c2)C)C)C
• Canonical SMILES: O=c1cc(CNC(c2nc3c(s2)CCCC3)C)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C21H24N2O2S/c1-12-8-16-15(10-20(24)25-18(16)9-13(12)2)11-22-14(3)21-23-17-6-4-5-7-19(17)26-21/h8-10,14,22H,4-7,11H2,1-3H3
• InChIKey: SAVADIGHUSGQFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2533805
• LogD (pH = 7.4): 4.5254645
• Log P: 4.6383305
• 摩尔折射率: 104.7582 cm^3
• 极化性: 40.116375 Å^3
• 极化表面积: 51.22 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.54
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4