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

• ChemBase编号: 623319
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H29N3O3/c1-24-13-16(12-23-24)14-25(19-8-4-3-5-9-19)22(26)18-11-17-7-6-10-20(27-2)21(17)28-15-18/h6-7,10,12-13,18-19H,3-5,8-9,11,14-15H2,1-2H3
• InChIKey: ARJOKDXHNITHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.112945
• LogD (pH = 7.4): 3.1130247
• Log P: 3.1130257
• 摩尔折射率: 119.1267 cm^3
• 极化性: 41.693333 Å^3

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.42