N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 559411
• 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)NC1c2c(cc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N2O2S/c1-12-17(23-11-19-12)8-9-18(21)20-16-5-3-4-13-10-14(22-2)6-7-15(13)16/h6-7,10-11,16H,3-5,8-9H2,1-2H3,(H,20,21)
• InChIKey: VVEBWSHMIJVFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.097428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.95016
• LogD (pH = 7.4): 2.950489
• Log P: 2.9504933
• 摩尔折射率: 91.6811 cm^3
• 极化性: 35.265938 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.29
• LOG S: -4.42
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5