N-(3-cyanophenyl)-4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 746664
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(CN(C(=O)Nc2cc(C#N)ccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H26N4O2/c1-14(2)18-13-23(9-8-19(25)24(18)12-15-6-7-15)20(26)22-17-5-3-4-16(10-17)11-21/h3-5,10,14-15,18H,6-9,12-13H2,1-2H3,(H,22,26)
• InChIKey: CIIWOPZTOATNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-(3-cyanophenyl)-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.048383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4493866
• LogD (pH = 7.4): 2.4493861
• Log P: 2.449387
• 摩尔折射率: 100.8997 cm^3
• 极化性: 38.18769 Å^3
• 极化表面积: 76.44 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: 2.58
• LOG S: -4.25
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4