N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 372818
• 分子式: C28H35N5O4
• 平均质量: 505.6086
• 单一同位素质量: 505.26890463
• SMILES: N(C(=O)CCn1nc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN([C@H]1CCCCNC1=O)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C28H35N5O4/c1-21-11-16-32(31-21)17-12-27(34)33(24-8-4-6-15-30-28(24)35)20-22-9-10-25(26(19-22)36-2)37-18-13-23-7-3-5-14-29-23/h3,5,7,9-11,14,16,19,24H,4,6,8,12-13,15,17-18,20H2,1-2H3,(H,30,35)/t24-/m0/s1
• InChIKey: JFGPSUKBTNCEDM-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(3-methylpyrazol-1-yl)-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.679409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8903141
• LogD (pH = 7.4): 2.0763135
• Log P: 2.0793366
• 摩尔折射率: 150.8152 cm^3
• 极化性: 54.101845 Å^3
• 极化表面积: 98.58 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: 2.68
• LOG S: -4.29
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10