2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 675098
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: n1(c2c(CNC(=O)Cc3c(cc4c(c3)OCCO4)Cl)cccn2)cncc1
• Canonical SMILES: O=C(Cc1cc2OCCOc2cc1Cl)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H17ClN4O3/c20-15-10-17-16(26-6-7-27-17)8-14(15)9-18(25)23-11-13-2-1-3-22-19(13)24-5-4-21-12-24/h1-5,8,10,12H,6-7,9,11H2,(H,23,25)
• InChIKey: TYBCZNXGUHUJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.871436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5583069
• LogD (pH = 7.4): 1.985457
• Log P: 2.0093274
• 摩尔折射率: 110.5643 cm^3
• 极化性: 38.391853 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.04
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5