N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 597035
• 分子式: C19H16FN3O2S
• 平均质量: 369.4126432
• 单一同位素质量: 369.09472599
• SMILES: c1(nc(sc1)C)C(=O)NCC1Oc2c(cc(cc2c2cnccc2)F)C1
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C19H16FN3O2S/c1-11-23-17(10-26-11)19(24)22-9-15-6-13-5-14(20)7-16(18(13)25-15)12-3-2-4-21-8-12/h2-5,7-8,10,15H,6,9H2,1H3,(H,22,24)
• InChIKey: MXJONVKVJVGCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4897335
• LogD (pH = 7.4): 2.530676
• Log P: 2.53123
• 摩尔折射率: 96.0379 cm^3
• 极化性: 37.501896 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.74
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4