N-(cyclobutylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 765307
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(CC2OCCC2)CC2CCC2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C20H25N3O4/c24-18-13-23(20(26)21-18)16-8-6-15(7-9-16)19(25)22(11-14-3-1-4-14)12-17-5-2-10-27-17/h6-9,14,17H,1-5,10-13H2,(H,21,24,26)
• InChIKey: RSSTVBZUHWTOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-(cyclobutylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-(cyclobutylmethyl)-4-(2,4-dioxo-1-imidazolidinyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3730242
• LogD (pH = 7.4): 1.3639455
• Log P: 1.3731414
• 摩尔折射率: 99.3899 cm^3
• 极化性: 38.058598 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6