4-(quinoline-6-carbonyl)-7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 609327
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H27N3O2/c33-29(24-8-9-27-23(17-24)6-3-12-30-27)32-14-15-34-28-10-7-21(16-26(28)20-32)18-31-13-11-22-4-1-2-5-25(22)19-31/h1-10,12,16-17H,11,13-15,18-20H2
• InChIKey: FJMBOXKGEUNLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(quinoline-6-carbonyl)-7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(quinoline-6-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(6-quinolinylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.185493
• LogD (pH = 7.4): 3.9411924
• Log P: 4.529928
• 摩尔折射率: 134.4228 cm^3
• 极化性: 52.56385 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.92
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3