4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 505150
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)C(C)C)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1nccn1C(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)17-12-21(13-18-20-8-10-22(18)15(3)4)9-7-19(24)23(17)11-16-5-6-16/h8,10,14-17H,5-7,9,11-13H2,1-4H3
• InChIKey: LWYSKBMHUOOZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(1-isopropylimidazol-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8254725
• LogD (pH = 7.4): 2.0188193
• Log P: 2.134926
• 摩尔折射率: 96.7336 cm^3
• 极化性: 37.80093 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6