[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 333017
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(c(nns1)C)CN(Cc1c(cc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(Cc1snnc1C)C
• InChI: InChI=1S/C16H21N3OS/c1-11-16(21-18-17-11)10-19(2)9-14-7-12-5-4-6-13(12)8-15(14)20-3/h7-8H,4-6,9-10H2,1-3H3
• InChIKey: FODHTYGKNSSMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2596188
• LogD (pH = 7.4): 3.2847843
• Log P: 3.3416772
• 摩尔折射率: 87.2313 cm^3
• 极化性: 32.81197 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.75
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5