N-[2-(2-fluorophenoxy)pyridin-3-yl]-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 443232
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H21FN4O2/c1-22-10-5-11-23(13-12-22)18(24)21-15-7-4-9-20-17(15)25-16-8-3-2-6-14(16)19/h2-4,6-9H,5,10-13H2,1H3,(H,21,24)
• InChIKey: ULEPPHDONBPSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)pyridin-3-yl]-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)pyridin-3-yl]-4-methyl-1,4-diazepane-1-carboxamide
• 别名: N-[2-(2-fluorophenoxy)pyridin-3-yl]-4-methyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.98082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16068596
• LogD (pH = 7.4): 1.5961096
• Log P: 2.2516162
• 摩尔折射率: 94.9204 cm^3
• 极化性: 35.462772 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3