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

• ChemBase编号: 468790
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N(C(=O)C1CCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)C1CCC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H33N3O4/c1-32-24-17-19(11-12-23(24)33-16-13-21-9-2-4-14-27-21)18-29(26(31)20-7-6-8-20)22-10-3-5-15-28-25(22)30/h2,4,9,11-12,14,17,20,22H,3,5-8,10,13,15-16,18H2,1H3,(H,28,30)/t22-/m0/s1
• InChIKey: UPXUHLVMANIKBI-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6449358
• LogD (pH = 7.4): 2.8298743
• Log P: 2.8328838
• 摩尔折射率: 125.1222 cm^3
• 极化性: 48.885323 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: 2.73
• LOG S: -4.05
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8