1-cyclopentyl-4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepane

• ChemBase编号: 720991
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H26FN3O3/c22-16-5-3-8-18(13-16)27-15-20-23-19(14-28-20)21(26)25-10-4-9-24(11-12-25)17-6-1-2-7-17/h3,5,8,13-14,17H,1-2,4,6-7,9-12,15H2
• InChIKey: TUJCMEFVTVADGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,4-diazepane
• 别名: 1-cyclopentyl-4-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23796132
• LogD (pH = 7.4): 1.5120101
• Log P: 2.6434314
• 摩尔折射率: 103.2151 cm^3
• 极化性: 39.449467 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.89
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5