N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 441148
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cc2c(cc1C)OCCO2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H23NO5/c1-13-7-19-20(26-6-5-25-19)10-17(13)21(23)22-11-14-8-15-3-4-16(24-2)9-18(15)27-12-14/h3-4,7,9-10,14H,5-6,8,11-12H2,1-2H3,(H,22,23)
• InChIKey: BQXJIYITDVDHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.00404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7049043
• LogD (pH = 7.4): 2.7049046
• Log P: 2.7049046
• 摩尔折射率: 100.9669 cm^3
• 极化性: 38.675583 Å^3
• 极化表面积: 66.02 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.54
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 4