N-[3-(difluoromethoxy)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 699799
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Nc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)NC(=O)N1CCCN(CC1)c1ccnc(c1)C)F
• InChI: InChI=1S/C19H22F2N4O2/c1-14-12-16(6-7-22-14)24-8-3-9-25(11-10-24)19(26)23-15-4-2-5-17(13-15)27-18(20)21/h2,4-7,12-13,18H,3,8-11H2,1H3,(H,23,26)
• InChIKey: XJKUJXMQPPZDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(difluoromethoxy)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[3-(difluoromethoxy)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(difluoromethoxy)phenyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.967589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3578105
• LogD (pH = 7.4): 1.5527581
• Log P: 2.805747
• 摩尔折射率: 99.7118 cm^3
• 极化性: 36.58128 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.19
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4