1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 405860
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O2/c22-19(21-12-15-5-1-2-6-16(15)13-21)14-20-9-10-23-18-8-4-3-7-17(18)11-20/h1-4,7-8,15-16H,5-6,9-14H2/t15-,16+
• InChIKey: MJEOFVDPCLBEJF-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8510023
• LogD (pH = 7.4): 1.8500881
• Log P: 1.9030721
• 摩尔折射率: 91.7957 cm^3
• 极化性: 35.24937 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2