2-(carbamoylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 400953
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: O1c2c(CC(C1)CNC(=O)CNC(=O)N)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CNC(=O)N
• InChI: InChI=1S/C14H19N3O4/c1-20-11-4-2-3-10-5-9(8-21-13(10)11)6-16-12(18)7-17-14(15)19/h2-4,9H,5-8H2,1H3,(H,16,18)(H3,15,17,19)
• InChIKey: ZTDNSPPNVNQBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.346587
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6146526
• LogD (pH = 7.4): -0.61465263
• Log P: -0.6146526
• 摩尔折射率: 75.778 cm^3
• 极化性: 29.30507 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: -0.19
• LOG S: -2.49
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5