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

• ChemBase编号: 332332
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(C2c3c(CCC2)cccc3)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-15-10-11-17(14-20(15)25-13-12-23-22(25)27)21(26)24(2)19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-11,14,19H,5,7,9,12-13H2,1-2H3,(H,23,27)
• InChIKey: WIODMBOYBAIEJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3183076
• LogD (pH = 7.4): 3.3183076
• Log P: 3.3183076
• 摩尔折射率: 106.3487 cm^3
• 极化性: 40.041145 Å^3
• 极化表面积: 52.65 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: 2.06
• LOG S: -3.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3