1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 517789
• 分子式: C21H21F2N3O3S
• 平均质量: 433.4715464
• 单一同位素质量: 433.12716899
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H21F2N3O3S/c22-15-4-5-20(18(23)11-15)28-14-16-12-19(24-29-16)21(27)26-7-2-6-25(8-9-26)13-17-3-1-10-30-17/h1,3-5,10-12H,2,6-9,13-14H2
• InChIKey: RBKYVQHJCVPFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3136426
• LogD (pH = 7.4): 2.9645658
• Log P: 3.3382747
• 摩尔折射率: 109.8039 cm^3
• 极化性: 40.845444 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.21
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6