N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 755541
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)c(ncs1)C
• Canonical SMILES: CN(C(=O)c1scnc1C)C1CCCc2c1cccc2
• InChI: InChI=1S/C16H18N2OS/c1-11-15(20-10-17-11)16(19)18(2)14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,10,14H,5,7,9H2,1-2H3
• InChIKey: KMNDUWZXOUMVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-5-carboxamide
• 别名: N,4-dimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9070928
• LogD (pH = 7.4): 2.9071064
• Log P: 2.9071066
• 摩尔折射率: 81.3082 cm^3
• 极化性: 30.704386 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.92
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2