N-(3-cyano-4-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 645079
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CCC1)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C#N)NC(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O2/c1-28-20-7-6-19(13-17(20)14-23)24-21(27)26-9-3-8-25(10-11-26)15-16-4-2-5-18(22)12-16/h2,4-7,12-13H,3,8-11,15H2,1H3,(H,24,27)
• InChIKey: BWMUCXZLVDLYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-4-(3-fluorobenzyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.648842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9919376
• LogD (pH = 7.4): 2.5403183
• Log P: 2.797442
• 摩尔折射率: 107.3204 cm^3
• 极化性: 39.957195 Å^3
• 极化表面积: 68.6 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.79
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4