1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 858645
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc2c([nH]1)cccc2)CC1CC1
• Canonical SMILES: O=C1CCN(CC(N1CC1CC1)C(C)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O/c1-14(2)18-12-23(10-9-20(25)24(18)11-15-7-8-15)13-19-21-16-5-3-4-6-17(16)22-19/h3-6,14-15,18H,7-13H2,1-2H3,(H,21,22)
• InChIKey: SNVZBNFAGBONJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.480413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1525393
• LogD (pH = 7.4): 2.4281626
• Log P: 2.5425954
• 摩尔折射率: 98.6252 cm^3
• 极化性: 39.879852 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.74
• 极化表面积: 52.23 Å^2