1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 776557
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N(CC1OCCC1)CC1CCC1)c2)C
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H28N4O3/c1-22-17-9-8-15(11-18(17)23(2)20(22)26)21-19(25)24(12-14-5-3-6-14)13-16-7-4-10-27-16/h8-9,11,14,16H,3-7,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: JVZANKDETQJSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-(oxolan-2-ylmethyl)urea
• 别名: N-(cyclobutylmethyl)-N'-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.227126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.23066
• LogD (pH = 7.4): 2.2306595
• Log P: 2.23066
• 摩尔折射率: 104.3574 cm^3
• 极化性: 39.288593 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5