3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 431816
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1)Cl
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24ClN3O2/c21-19-14-18(26-22-19)6-7-20(25)24-9-3-8-23(10-11-24)17-12-15-4-1-2-5-16(15)13-17/h1-2,4-5,14,17H,3,6-13H2
• InChIKey: SMJTZKOVNRZQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33986753
• LogD (pH = 7.4): 1.3723062
• Log P: 2.6687024
• 摩尔折射率: 104.1847 cm^3
• 极化性: 39.252018 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 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: -4.45
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4