7-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 442262
• 分子式: C22H23F3N2O2
• 平均质量: 404.4254296
• 单一同位素质量: 404.17116265
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)Cc2c(OCC1)ccc(c2)CN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCOc2c(C1)cc(cc2)CN1CCCC1
• InChI: InChI=1S/C22H23F3N2O2/c23-22(24,25)19-5-3-4-17(13-19)21(28)27-10-11-29-20-7-6-16(12-18(20)15-27)14-26-8-1-2-9-26/h3-7,12-13H,1-2,8-11,14-15H2
• InChIKey: HYYHKTZTMNDSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-pyrrolidinylmethyl)-4-[3-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80431014
• LogD (pH = 7.4): 2.4796848
• Log P: 3.891558
• 摩尔折射率: 106.094 cm^3
• 极化性: 39.230576 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3