8-methoxy-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 696065
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(n[nH]c(c1)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)c1sccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C20H21N3O3S/c1-23(11-15-10-16(22-21-15)18-7-4-8-27-18)20(24)14-9-13-5-3-6-17(25-2)19(13)26-12-14/h3-8,10,14H,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: SJDJVADIIIAHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.68439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9202764
• LogD (pH = 7.4): 2.9203014
• Log P: 2.9203038
• 摩尔折射率: 104.4281 cm^3
• 极化性: 41.06697 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.28
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5