2-{2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy}acetamide

• ChemBase编号: 496834
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(Cc2cc(c(OCC(=O)N)cc2)OC)CC(OCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCCOC(C1)C
• InChI: InChI=1S/C16H24N2O4/c1-12-9-18(6-3-7-21-12)10-13-4-5-14(15(8-13)20-2)22-11-16(17)19/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H2,17,19)
• InChIKey: KNRHCEKFZKRLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy}acetamide
• 别名: 2-{2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.161018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9022807
• LogD (pH = 7.4): -0.14274831
• Log P: 0.528375
• 摩尔折射率: 83.7926 cm^3
• 极化性: 32.80686 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.54
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 6