2-methyl-3-(1,4-oxazepane-4-carbonyl)-N-(pyridin-2-ylmethyl)aniline

• ChemBase编号: 787610
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)N1CCCOCC1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N1CCOCCC1
• InChI: InChI=1S/C19H23N3O2/c1-15-17(19(23)22-10-5-12-24-13-11-22)7-4-8-18(15)21-14-16-6-2-3-9-20-16/h2-4,6-9,21H,5,10-14H2,1H3
• InChIKey: DZDIFLOOYAVKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(1,4-oxazepane-4-carbonyl)-N-(pyridin-2-ylmethyl)aniline
• IUPAC传统名: 2-methyl-3-(1,4-oxazepane-4-carbonyl)-N-(pyridin-2-ylmethyl)aniline
• 别名: 2-methyl-3-(1,4-oxazepan-4-ylcarbonyl)-N-(pyridin-2-ylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 18.739058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6713752
• LogD (pH = 7.4): 1.6869669
• Log P: 1.6871697
• 摩尔折射率: 96.0382 cm^3
• 极化性: 35.769184 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4