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

• ChemBase编号: 748955
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: O1c2c(CC(C1)CNC(=O)OC)cccc2OC
• Canonical SMILES: COC(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C13H17NO4/c1-16-11-5-3-4-10-6-9(8-18-12(10)11)7-14-13(15)17-2/h3-5,9H,6-8H2,1-2H3,(H,14,15)
• InChIKey: WJKNIRCBCXEINF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4434674
• LogD (pH = 7.4): 1.4434674
• Log P: 1.4434674
• 摩尔折射率: 65.9214 cm^3
• 极化性: 25.775068 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.78
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4