N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide

• ChemBase编号: 324948
• 分子式: C28H33N3O6
• 平均质量: 507.57812
• 单一同位素质量: 507.23693579
• SMILES: N(C(=O)c1oc(cc1)COC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1
• InChI: InChI=1S/C28H33N3O6/c1-34-19-22-10-12-25(37-22)28(33)31(23-8-4-6-15-30-27(23)32)18-20-9-11-24(26(17-20)35-2)36-16-13-21-7-3-5-14-29-21/h3,5,7,9-12,14,17,23H,4,6,8,13,15-16,18-19H2,1-2H3,(H,30,32)/t23-/m0/s1
• InChIKey: RIDTUPAMSJTJSD-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.314242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1307702
• LogD (pH = 7.4): 2.315708
• Log P: 2.3187177
• 摩尔折射率: 137.628 cm^3
• 极化性: 52.898663 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.62
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 9