6-methoxy-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 735837
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)ccc(c2)OC)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1COc2c(C1)cc(cc2)OC
• InChI: InChI=1S/C17H21N3O5/c1-22-10-15-19-16(25-20-15)5-6-18-17(21)12-7-11-8-13(23-2)3-4-14(11)24-9-12/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: AQBCPGXTGZZIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.67133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0713344
• LogD (pH = 7.4): 1.0713344
• Log P: 1.0713344
• 摩尔折射率: 90.0327 cm^3
• 极化性: 34.220955 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.25
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7