N-(3-fluoro-4-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 503503
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc(c(cc1)C)F
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H23FN4O/c1-15-3-4-17(13-18(15)20)22-19(25)24-10-2-9-23(11-12-24)14-16-5-7-21-8-6-16/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)
• InChIKey: OPELQMFSRILTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-fluoro-4-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.248555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3987426
• LogD (pH = 7.4): 2.0388038
• Log P: 2.394766
• 摩尔折射率: 98.0199 cm^3
• 极化性: 36.46363 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.13
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3