2-methoxyethyl N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)carbamate

• ChemBase编号: 497101
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)OCCOC
• Canonical SMILES: COCCOC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H19NO4/c1-17-6-7-18-14(16)15-9-11-8-12-4-2-3-5-13(12)19-10-11/h2-5,11H,6-10H2,1H3,(H,15,16)
• InChIKey: CESUHVASPCQXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)carbamate
• IUPAC传统名: 2-methoxyethyl N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)carbamate
• 别名: 2-methoxyethyl (3,4-dihydro-2H-chromen-3-ylmethyl)carbamate

理论计算性质

JChem

• Acid pKa: 15.192383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5541631
• LogD (pH = 7.4): 1.5541631
• Log P: 1.5541631
• 摩尔折射率: 70.5017 cm^3
• 极化性: 27.623468 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.05
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6