2,2-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 854301
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(Cc1ncccc1)CCc1ccccc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-22(2)16-19(12-15-26-22)21(25)24(17-20-10-6-7-13-23-20)14-11-18-8-4-3-5-9-18/h3-10,13,19H,11-12,14-17H2,1-2H3
• InChIKey: INAPVUMBLNXPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.118941
• LogD (pH = 7.4): 3.1364007
• Log P: 3.1366282
• 摩尔折射率: 103.3681 cm^3
• 极化性: 40.457333 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6