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

• ChemBase编号: 359703
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C29H33N3O4/c1-35-27-12-3-2-10-25(27)29(34)32(26-11-4-5-18-31-28(26)33)21-23-13-15-24(16-14-23)36-19-7-9-22-8-6-17-30-20-22/h2-3,6,8,10,12-17,20,26H,4-5,7,9,11,18-19,21H2,1H3,(H,31,33)/t26-/m0/s1
• InChIKey: VLFSVRSHDHLUOF-SANMLTNESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5981553
• LogD (pH = 7.4): 3.8719742
• Log P: 3.8774385
• 摩尔折射率: 138.9713 cm^3
• 极化性: 53.460693 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.43
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9