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

• ChemBase编号: 406730
• 分子式: C30H34N4O5
• 平均质量: 530.61476
• 单一同位素质量: 530.25292021
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)NC(=O)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H34N4O5/c1-21(35)33-25-12-10-23(11-13-25)30(37)34(26-8-4-6-17-32-29(26)36)20-22-9-14-27(28(19-22)38-2)39-18-15-24-7-3-5-16-31-24/h3,5,7,9-14,16,19,26H,4,6,8,15,17-18,20H2,1-2H3,(H,32,36)(H,33,35)/t26-/m0/s1
• InChIKey: KZHUWDHZKFEFSR-SANMLTNESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408281
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.512456
• LogD (pH = 7.4): 2.697394
• Log P: 2.7004037
• 摩尔折射率: 148.6555 cm^3
• 极化性: 56.509983 Å^3
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -5.85
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 9