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

• ChemBase编号: 458466
• 分子式: C27H30FN3O4S
• 平均质量: 511.6082032
• 单一同位素质量: 511.19410568
• SMILES: N(C(=O)c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccc(c1)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H30FN3O4S/c1-18-25(36-17-30-18)11-13-35-23-10-9-19(14-24(23)34-2)16-31(22-8-3-4-12-29-26(22)32)27(33)20-6-5-7-21(28)15-20/h5-7,9-10,14-15,17,22H,3-4,8,11-13,16H2,1-2H3,(H,29,32)/t22-/m0/s1
• InChIKey: UJBQMAXHLVAGDZ-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.128492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7145915
• LogD (pH = 7.4): 3.71583
• Log P: 3.7158465
• 摩尔折射率: 136.438 cm^3
• 极化性: 51.76833 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.86
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8