N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 490993
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N(C(=O)C(C)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)C(C)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H33N3O4/c1-18(2)25(30)28(21-9-5-7-14-27-24(21)29)17-19-10-11-22(23(16-19)31-3)32-15-12-20-8-4-6-13-26-20/h4,6,8,10-11,13,16,18,21H,5,7,9,12,14-15,17H2,1-3H3,(H,27,29)/t21-/m0/s1
• InChIKey: ZTIMVEXWDQVAOQ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-2-methyl-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.949435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6640933
• LogD (pH = 7.4): 2.8490314
• Log P: 2.852041
• 摩尔折射率: 122.3234 cm^3
• 极化性: 47.77105 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.44
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7