1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 662502
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(CN(C(=O)Cc2onc(c2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C21H28FN3O2/c1-15(2)20-14-25(21(26)12-19-11-16(3)23-27-19)10-4-9-24(20)13-17-5-7-18(22)8-6-17/h5-8,11,15,20H,4,9-10,12-14H2,1-3H3
• InChIKey: CLVNHFKPKQBLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(3-methylisoxazol-5-yl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17216931
• LogD (pH = 7.4): 1.9448521
• Log P: 2.745645
• 摩尔折射率: 104.0511 cm^3
• 极化性: 39.59158 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5