4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase编号: 541320
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC2c3c(CCC2)cccc3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-14-9-10-16(13-19(14)24-12-11-22-21(24)26)20(25)23-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-10,13,18H,4,6,8,11-12H2,1H3,(H,22,26)(H,23,25)
• InChIKey: IZUHSIXAHXAODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.887797
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0946314
• LogD (pH = 7.4): 3.0946317
• Log P: 3.0946317
• 摩尔折射率: 101.452 cm^3
• 极化性: 38.200058 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3