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

• ChemBase编号: 739086
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(n(nnn1)CCCC(=O)N1Cc2c(OCC1)cccc2)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N6O2/c31-24(29-14-15-32-22-9-4-3-8-21(22)17-29)10-5-12-30-23(25-26-27-30)18-28-13-11-19-6-1-2-7-20(19)16-28/h1-4,6-9H,5,10-18H2
• InChIKey: VLUBAFDRJZOFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one
• 别名: 4-{4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]butanoyl}-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): 0.716817
• LogD (pH = 7.4): 2.04109
• Log P: 2.1709802
• 摩尔折射率: 135.5879 cm^3
• 极化性: 46.708557 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.82
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6