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

• ChemBase编号: 637827
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N(CCCn2nccc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C18H23N3O3/c1-20(9-5-11-21-10-4-8-19-21)18(22)15-12-14-6-3-7-16(23-2)17(14)24-13-15/h3-4,6-8,10,15H,5,9,11-13H2,1-2H3
• InChIKey: LIDKDHQGNQGSFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4508264
• LogD (pH = 7.4): 1.4509609
• Log P: 1.4509627
• 摩尔折射率: 102.4543 cm^3
• 极化性: 35.145294 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 1.53
• LOG S: -2.91
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6