N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 188644
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H23NO4/c23-20(19-14-25-17-8-4-5-9-18(17)26-19)22-15-21(10-12-24-13-11-21)16-6-2-1-3-7-16/h1-9,19H,10-15H2,(H,22,23)
• InChIKey: JKDKXNBFRMMDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

登记号

• PubChem SID: 164244554
• PubChem CID: 2885761

理论计算性质

• Acid pKa: 12.818939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.526643
• LogD (pH = 7.4): 2.5266414
• Log P: 2.526643
• 摩尔折射率: 97.3508 cm^3
• 极化性: 38.292645 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

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds