N-(3-carbamoylphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 824195
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H23N5O2/c1-14-13-21-7-6-17(14)23-8-3-9-24(11-10-23)19(26)22-16-5-2-4-15(12-16)18(20)25/h2,4-7,12-13H,3,8-11H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: GWZIWMFRYCUGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-carbamoylphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(aminocarbonyl)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.032095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28488538
• LogD (pH = 7.4): 0.3450843
• Log P: 1.2693516
• 摩尔折射率: 102.7678 cm^3
• 极化性: 37.419952 Å^3
• 极化表面积: 91.56 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: 2
• Log P: 0.91
• LOG S: -2.55
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3