N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 677116
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N(C(=O)c1ncccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)c1ccccn1)[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)28-18-11-9-17(10-12-18)15-25(20-8-4-6-14-24-21(20)26)22(27)19-7-3-5-13-23-19/h3,5,7,9-13,16,20H,4,6,8,14-15H2,1-2H3,(H,24,26)/t20-/m0/s1
• InChIKey: JYWPKFIPBODXRH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-[(4-isopropoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• 别名: N-(4-isopropoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.656972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7366257
• LogD (pH = 7.4): 2.7366397
• Log P: 2.7366402
• 摩尔折射率: 107.3349 cm^3
• 极化性: 41.43232 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.64
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5