6-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 733640
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C18H27N3O3/c1-14-16(5-4-6-17(14)20-7-2-3-8-20)19-18(23)21-9-10-24-13-15(11-21)12-22/h4-6,15,22H,2-3,7-13H2,1H3,(H,19,23)
• InChIKey: ACMLIZDOACURSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(2-methyl-3-pyrrolidin-1-ylphenyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4424065
• LogD (pH = 7.4): 1.4964737
• Log P: 1.4972088
• 摩尔折射率: 96.3261 cm^3
• 极化性: 35.689682 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.34
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3