N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 704967
• 分子式: C19H18ClN3O2S
• 平均质量: 387.88312
• 单一同位素质量: 387.08082551
• SMILES: n1(nc(cc1)C)CC(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C19H18ClN3O2S/c1-12-2-4-23(22-12)10-18(24)21-9-16-7-15-6-14(13-3-5-26-11-13)8-17(20)19(15)25-16/h2-6,8,11,16H,7,9-10H2,1H3,(H,21,24)
• InChIKey: BTPMEAPKRSZUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.321942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.201724
• LogD (pH = 7.4): 3.2025988
• Log P: 3.20261
• 摩尔折射率: 112.9352 cm^3
• 极化性: 40.339436 Å^3
• 极化表面积: 56.15 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: 4.51
• LOG S: -6.46
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5