4-(3,4-dichlorobenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 396276
• 分子式: C17H22Cl2N2O3
• 平均质量: 373.27418
• 单一同位素质量: 372.10074793
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)Cl)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H22Cl2N2O3/c18-14-4-3-13(9-15(14)19)16(22)21-7-8-24-12-17(23,11-21)10-20-5-1-2-6-20/h3-4,9,23H,1-2,5-8,10-12H2
• InChIKey: NPZGNYZHEFKGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dichlorobenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(3,4-dichlorobenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(3,4-dichlorobenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.263934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2510917
• LogD (pH = 7.4): 0.31344235
• Log P: 1.9787029
• 摩尔折射率: 95.0261 cm^3
• 极化性: 36.80691 Å^3
• 极化表面积: 53.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.87
• 极化表面积: 53.01 Å^2