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

• ChemBase编号: 417229
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: N(C(=O)c1cocc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccoc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H29N3O5S/c1-17-23(34-16-27-17)9-12-33-21-7-6-18(13-22(21)31-2)14-28(25(30)19-8-11-32-15-19)20-5-3-4-10-26-24(20)29/h6-8,11,13,15-16,20H,3-5,9-10,12,14H2,1-2H3,(H,26,29)/t20-/m0/s1
• InChIKey: FBAPHFWCPZEPTL-FQEVSTJZSA-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]furan-3-carboxamide
• 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]furan-3-carboxamide
• 别名: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.353041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.712135
• LogD (pH = 7.4): 2.713374
• Log P: 2.71339
• 摩尔折射率: 128.735 cm^3
• 极化性: 48.987114 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.36
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8