N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide

• ChemBase编号: 557119
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N(C(=O)C1CC1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)C1CC1
• InChI: InChI=1S/C24H31N3O4S/c1-16-22(32-15-26-16)10-12-31-20-9-6-17(13-21(20)30-2)14-27(24(29)18-7-8-18)19-5-3-4-11-25-23(19)28/h6,9,13,15,18-19H,3-5,7-8,10-12,14H2,1-2H3,(H,25,28)/t19-/m0/s1
• InChIKey: MVMAHGIKFXILFG-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]cyclopropanecarboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.858471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4975111
• LogD (pH = 7.4): 2.4987504
• Log P: 2.4987664
• 摩尔折射率: 122.9503 cm^3
• 极化性: 47.506725 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: 2.46
• LOG S: -3.92
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8