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

• ChemBase编号: 581154
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)17-20-15(25-21-17)7-8-19-18(22)13-9-12-5-4-6-14(23-3)16(12)24-10-13/h4-6,11,13H,7-10H2,1-3H3,(H,19,22)
• InChIKey: MLLNVJZTUYNWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.840669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4865355
• LogD (pH = 7.4): 2.4865355
• Log P: 2.4865355
• 摩尔折射率: 92.7807 cm^3
• 极化性: 35.248272 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.99
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6