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

• ChemBase编号: 545033
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(c(C(=O)N2CCCC2)ccc1)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-14-16(18(24)21-7-2-3-8-21)5-4-6-17(14)20-19(25)22-9-10-26-13-15(11-22)12-23/h4-6,15,23H,2-3,7-13H2,1H3,(H,20,25)
• InChIKey: UQVSUOHUZDPMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.257599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6871573
• LogD (pH = 7.4): 0.68715686
• Log P: 0.68715745
• 摩尔折射率: 100.7693 cm^3
• 极化性: 37.412735 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.55
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3