3-(2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide

• ChemBase编号: 791995
• 分子式: C16H19N3O6
• 平均质量: 349.33856
• 单一同位素质量: 349.12738534
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H19N3O6/c1-23-11-7-13-12(24-4-5-25-13)6-9(11)8-17-14(20)3-2-10-15(21)19-16(22)18-10/h6-7,10H,2-5,8H2,1H3,(H,17,20)(H2,18,19,21,22)
• InChIKey: BFFYPDRMDUKCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.628535
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.73797107
• LogD (pH = 7.4): -0.74046826
• Log P: -0.7379391
• 摩尔折射率: 85.0825 cm^3
• 极化性: 33.10599 Å^3
• 极化表面积: 114.99 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: 6
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.12
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 6