1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 740662
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(CN(C(=O)CCc2cc(no2)O)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)16-12-21(9-3-8-20(16)11-14-4-5-14)18(23)7-6-15-10-17(22)19-24-15/h10,13-14,16H,3-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: ZNLCBKXGPSABHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.96942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34825003
• LogD (pH = 7.4): 0.9210137
• Log P: 0.9269687
• 摩尔折射率: 93.622 cm^3
• 极化性: 35.83427 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6