4-(pyridin-4-ylmethyl)-7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 548712
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: c12CN(Cc3ccncc3)CCOc1ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: n1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H27N3O/c1-2-4-23-18-27(12-9-22(23)3-1)17-21-5-6-25-24(15-21)19-28(13-14-29-25)16-20-7-10-26-11-8-20/h1-8,10-11,15H,9,12-14,16-19H2
• InChIKey: PAMLSBIUOJSSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(4-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.33
• 极化表面积: 28.6 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17860271
• LogD (pH = 7.4): 3.0144503
• Log P: 3.7980053
• 摩尔折射率: 118.0155 cm^3
• 极化性: 45.579765 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4