4-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 406824
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)n(ccc1)C(C)C
• Canonical SMILES: O=C(c1cccn1C(C)C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H29N3O3/c1-15(2)21-9-5-6-16(21)17(22)20-10-11-24-14-18(23,13-20)12-19-7-3-4-8-19/h5-6,9,15,23H,3-4,7-8,10-14H2,1-2H3
• InChIKey: IOXJXWDNVJZTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1-isopropylpyrrole-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4874074
• LogD (pH = 7.4): -0.95180756
• Log P: 0.76755786
• 摩尔折射率: 94.1169 cm^3
• 极化性: 36.12634 Å^3
• 极化表面积: 57.94 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: 0.12
• LOG S: -2.34
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4