7-methyl-2-(thiophen-3-yl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 847246
• 分子式: C19H16F3N3O2S
• 平均质量: 407.4094496
• 单一同位素质量: 407.09153243
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O2S/c1-11-2-3-15-13(6-11)8-25(9-16(27-15)12-4-5-28-10-12)18(26)14-7-17(24-23-14)19(20,21)22/h2-7,10,16H,8-9H2,1H3,(H,23,24)
• InChIKey: VKQICYFZNIVHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(thiophen-3-yl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-methyl-2-(thiophen-3-yl)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-methyl-2-(3-thienyl)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 8.331506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2318783
• LogD (pH = 7.4): 4.1856585
• Log P: 4.2325025
• 摩尔折射率: 99.633 cm^3
• 极化性: 36.24944 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.7
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2