1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 543870
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(=O)N(c2cc(NC(=O)NCC3c4c(CCO3)cccc4)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H24N4O3/c1-24-10-11-25(21(24)27)17-7-4-6-16(13-17)23-20(26)22-14-19-18-8-3-2-5-15(18)9-12-28-19/h2-8,13,19H,9-12,14H2,1H3,(H2,22,23,26)
• InChIKey: NNZJAYLSGROXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• 极化性: 40.319847 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.260117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.922298
• LogD (pH = 7.4): 1.9222975
• Log P: 1.922298
• 摩尔折射率: 107.6103 cm^3

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.25