3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 430580
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)Nc2cc3c(cc2C)OCCO3)cc1
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H23N3O4/c1-14-11-18-19(28-10-9-27-18)12-17(14)23-21(26)22-13-15-4-6-16(7-5-15)24-8-2-3-20(24)25/h4-7,11-12H,2-3,8-10,13H2,1H3,(H2,22,23,26)
• InChIKey: PUNFDGWUOIHXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[4-(2-oxopyrrolidin-1-yl)benzyl]urea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.851149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1808932
• LogD (pH = 7.4): 2.180893
• Log P: 2.1808932
• 摩尔折射率: 105.9798 cm^3
• 极化性: 39.858604 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.87
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4