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

• ChemBase编号: 465976
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H24N2O2S/c1-12(2)18-20-15(11-24-18)10-21(3)19(22)16-8-13-6-5-7-14(13)9-17(16)23-4/h8-9,11-12H,5-7,10H2,1-4H3
• InChIKey: ZWZYUEBDKBVHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.951983
• LogD (pH = 7.4): 3.9525697
• Log P: 3.952577
• 摩尔折射率: 97.2151 cm^3
• 极化性: 36.81774 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: 3.37
• LOG S: -4.59
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5