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

• ChemBase编号: 595470
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: n1c(csc1C)CN(Cc1c(cc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1cc2CCCc2cc1CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H22N2OS/c1-12-18-16(11-21-12)10-19(2)9-15-7-13-5-4-6-14(13)8-17(15)20-3/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: BMFWIIAHJPHCHD-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)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4834566
• LogD (pH = 7.4): 3.3187592
• Log P: 3.3524594
• 摩尔折射率: 87.6846 cm^3
• 极化性: 33.65597 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.62
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5