3-{2-oxo-2-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 593773
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(OCC2)ccc(c3)CN2Cc3c(CC2)cccc3)c2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C29H29N3O3/c33-28(16-26-24-7-3-4-8-25(24)29(34)30-26)32-13-14-35-27-10-9-20(15-23(27)19-32)17-31-12-11-21-5-1-2-6-22(21)18-31/h1-10,15,26H,11-14,16-19H2,(H,30,34)
• InChIKey: WKHXDOJDZYKECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.241419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.983786
• LogD (pH = 7.4): 2.7264285
• Log P: 3.3149974
• 摩尔折射率: 136.2292 cm^3
• 极化性: 51.89674 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4