N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

• ChemBase编号: 790840
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CCCn1c(ncc1)C)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCCn1ccnc1C
• InChI: InChI=1S/C19H25N3O/c1-15-20-12-14-22(15)13-6-11-19(23)21(2)18-10-5-8-16-7-3-4-9-17(16)18/h3-4,7,9,12,14,18H,5-6,8,10-11,13H2,1-2H3
• InChIKey: PCVZQYKMRPIBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• IUPAC传统名: N-methyl-4-(2-methylimidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• 别名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5459397
• LogD (pH = 7.4): 2.3137825
• Log P: 2.5588493
• 摩尔折射率: 92.2992 cm^3
• 极化性: 35.475346 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5