4-(7-fluoro-2-methylquinoline-4-carbonyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 471775
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1)C
• InChI: InChI=1S/C25H26FN3O3/c1-17-12-22(21-4-3-20(26)14-23(21)27-17)25(30)29-8-11-32-24-5-2-18(13-19(24)16-29)15-28-6-9-31-10-7-28/h2-5,12-14H,6-11,15-16H2,1H3
• InChIKey: TWTKYMPGHBNTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-fluoro-2-methylquinoline-4-carbonyl)-7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(7-fluoro-2-methylquinoline-4-carbonyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-7-(4-morpholinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7889631
• LogD (pH = 7.4): 2.7707407
• Log P: 2.8211381
• 摩尔折射率: 120.383 cm^3
• 极化性: 46.947876 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.2
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3