4-[3-(5-methylfuran-2-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 565020
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C22H28N2O4/c1-17-7-8-20(28-17)18-5-4-6-19(13-18)21(25)24-11-12-27-16-22(26,15-24)14-23-9-2-3-10-23/h4-8,13,26H,2-3,9-12,14-16H2,1H3
• InChIKey: GDSLFHYHMODTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-methylfuran-2-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[3-(5-methylfuran-2-yl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[3-(5-methyl-2-furyl)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• 极化性: 42.53353 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.263935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5526594
• LogD (pH = 7.4): 0.011323917
• Log P: 1.6776469
• 摩尔折射率: 108.0933 cm^3

Provided by Chembridge

• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.29