1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea

• ChemBase编号: 526228
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)Nc1cc2c(cc1C)OCCO2)C
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3O4/c1-13-9-18-19(28-8-7-27-18)11-16(13)23-21(26)22-12-14-10-20(25)24(2)17-6-4-3-5-15(14)17/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H2,22,23,26)
• InChIKey: HAOQIMHHIJYPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea
• IUPAC传统名: 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]urea
• 别名: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.884424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9551969
• LogD (pH = 7.4): 1.9551967
• Log P: 1.9551969
• 摩尔折射率: 105.9338 cm^3
• 极化性: 39.8604 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.27
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3