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

• ChemBase编号: 570451
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H21N3O4/c1-25-17-5-2-4-15-10-14(13-26-19(15)17)11-21-20(24)18-7-6-16(27-18)12-23-9-3-8-22-23/h2-9,14H,10-13H2,1H3,(H,21,24)
• InChIKey: BLWLCSAFPJLYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.18864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8108134
• LogD (pH = 7.4): 1.81093
• Log P: 1.8109316
• 摩尔折射率: 110.7527 cm^3
• 极化性: 37.6575 Å^3
• 极化表面积: 78.52 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.46
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6