2-(carbamoylamino)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide

• ChemBase编号: 334878
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: C(=O)(NCC(=O)NCC1Cc2c(OC1)cccc2)N
• Canonical SMILES: O=C(CNC(=O)N)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C13H17N3O3/c14-13(18)16-7-12(17)15-6-9-5-10-3-1-2-4-11(10)19-8-9/h1-4,9H,5-8H2,(H,15,17)(H3,14,16,18)
• InChIKey: NXSZSBAJVNQAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-(3,4-dihydro-2H-chromen-3-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.592575
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.4569813
• LogD (pH = 7.4): -0.45698133
• Log P: -0.4569813
• 摩尔折射率: 69.3148 cm^3
• 极化性: 26.758497 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.01
• LOG S: -2.42
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4