6-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 471510
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-17(23-11-19-12)7-8-20(2)18(21)15-9-13-5-4-6-14(13)10-16(15)22-3/h9-11H,4-8H2,1-3H3
• InChIKey: NDYMAESWYADUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
• 别名: 6-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0566614
• LogD (pH = 7.4): 3.0569851
• Log P: 3.0569892
• 摩尔折射率: 93.3362 cm^3
• 极化性: 34.979362 Å^3
• 极化表面积: 42.43 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: 2.71
• LOG S: -3.92
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5