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

• ChemBase编号: 439730
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCc1scnc1C
• InChI: InChI=1S/C18H22N2OS/c1-13-17(22-12-19-13)10-11-18(21)20(2)16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,12,16H,5,7,9-11H2,1-2H3
• InChIKey: YOUBDRIBPVFFIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3315072
• LogD (pH = 7.4): 3.3318365
• Log P: 3.3318408
• 摩尔折射率: 90.1146 cm^3
• 极化性: 34.581844 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.01
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4