N-methyl-2-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 655388
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C16H19N3OS/c1-17-16-18-13(10-21-16)15(20)19(2)14-9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8,10,14H,5,7,9H2,1-2H3,(H,17,18)
• InChIKey: KOMWPHYSYHTFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.20744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1861677
• LogD (pH = 7.4): 3.1861753
• Log P: 3.1861756
• 摩尔折射率: 86.2277 cm^3
• 极化性: 31.921883 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.76
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3