1-methyl-N-[(2-phenoxypyridin-3-yl)methyl]azepane-2-carboxamide

• ChemBase编号: 480679
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(CNC(=O)C2N(C)CCCCC2)cccn1)Oc1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-23-14-7-3-6-12-18(23)19(24)22-15-16-9-8-13-21-20(16)25-17-10-4-2-5-11-17/h2,4-5,8-11,13,18H,3,6-7,12,14-15H2,1H3,(H,22,24)
• InChIKey: LZWBMVGQOJXUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-phenoxypyridin-3-yl)methyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(2-phenoxypyridin-3-yl)methyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[(2-phenoxy-3-pyridinyl)methyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.955789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7501723
• LogD (pH = 7.4): 2.511411
• Log P: 3.1933227
• 摩尔折射率: 98.2899 cm^3
• 极化性: 38.339493 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5