4-[2-(pyrrolidin-1-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 358723
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O3/c25-20(18-7-1-2-8-19(18)23-11-5-6-12-23)24-13-14-27-17-21(26,16-24)15-22-9-3-4-10-22/h1-2,7-8,26H,3-6,9-17H2
• InChIKey: GGORAFTUBBTEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidin-1-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(pyrrolidin-1-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2-pyrrolidin-1-ylbenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9557829
• LogD (pH = 7.4): -0.4019119
• Log P: 1.2844548
• 摩尔折射率: 107.3861 cm^3
• 极化性: 40.739204 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 0.63
• LOG S: -3.2
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4