8-methoxy-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 438130
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)NCCCn2ncc(c2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-13-10-20-21(11-13)8-4-7-19-18(22)15-9-14-5-3-6-16(23-2)17(14)24-12-15/h3,5-6,10-11,15H,4,7-9,12H2,1-2H3,(H,19,22)
• InChIKey: LJWKCNBEZIXZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[3-(4-methylpyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.274419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7405839
• LogD (pH = 7.4): 1.7407063
• Log P: 1.740708
• 摩尔折射率: 102.5988 cm^3
• 极化性: 35.068966 Å^3
• 极化表面积: 65.38 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: 1.69
• LOG S: -3.04
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6