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

• ChemBase编号: 568858
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(c(sc1)CCC(=O)NCc1c(cc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N2O2S/c1-12-17(23-11-20-12)6-7-18(21)19-10-15-8-13-4-3-5-14(13)9-16(15)22-2/h8-9,11H,3-7,10H2,1-2H3,(H,19,21)
• InChIKey: BKWWGSMRGFSTDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9690526
• LogD (pH = 7.4): 2.9693818
• Log P: 2.969386
• 摩尔折射率: 92.3805 cm^3
• 极化性: 35.188766 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.81
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6