1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 537272
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n1(nnnc1)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2)Cn1cnnn1
• InChI: InChI=1S/C22H24N6O2/c29-22(15-28-16-23-24-25-28)27-9-10-30-21-6-5-17(11-20(21)14-27)12-26-8-7-18-3-1-2-4-19(18)13-26/h1-6,11,16H,7-10,12-15H2
• InChIKey: CVQFOAYSEKQIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(1H-tetrazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7590714
• LogD (pH = 7.4): 0.98357123
• Log P: 1.5721399
• 摩尔折射率: 126.8065 cm^3
• 极化性: 43.026447 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.55
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4