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

• ChemBase编号: 564143
• 分子式: C27H33N3O6S
• 平均质量: 527.63242
• 单一同位素质量: 527.20900679
• SMILES: N(C(=O)c1oc(cc1)COC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1scnc1C
• InChI: InChI=1S/C27H33N3O6S/c1-18-25(37-17-29-18)11-13-35-22-9-7-19(14-24(22)34-3)15-30(21-6-4-5-12-28-26(21)31)27(32)23-10-8-20(36-23)16-33-2/h7-10,14,17,21H,4-6,11-13,15-16H2,1-3H3,(H,28,31)/t21-/m0/s1
• InChIKey: ISDSPRMLPHQOHV-NRFANRHFSA-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)-5-(methoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.314249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.427914
• LogD (pH = 7.4): 2.429153
• Log P: 2.4291692
• 摩尔折射率: 140.0571 cm^3
• 极化性: 53.37656 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: 2.64
• LOG S: -4.76
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 9