2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

• ChemBase编号: 551277
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: O1c2c(OCC1CCNC(=O)CNC(=O)N)cccc2
• Canonical SMILES: O=C(CNC(=O)N)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C13H17N3O4/c14-13(18)16-7-12(17)15-6-5-9-8-19-10-3-1-2-4-11(10)20-9/h1-4,9H,5-8H2,(H,15,17)(H3,14,16,18)
• InChIKey: LFOFPXDWLHIZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.299654
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8108608
• LogD (pH = 7.4): -0.8108609
• Log P: -0.8108608
• 摩尔折射率: 70.4248 cm^3
• 极化性: 27.478693 Å^3
• 极化表面积: 102.68 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: 4
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.17
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5