N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 657106
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(N(CC1Oc2c(C1)cccc2)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H21N3O2/c1-23(15-19-13-17-7-2-3-9-20(17)26-19)21(25)18-8-4-6-16(12-18)14-24-11-5-10-22-24/h2-12,19H,13-15H2,1H3
• InChIKey: BETUINDCEXLDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1671531
• LogD (pH = 7.4): 3.167275
• Log P: 3.1672766
• 摩尔折射率: 111.9778 cm^3
• 极化性: 38.22536 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5