1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 640899
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H39N3O3/c1-22-17-31(18-23(2)35-22)19-24-8-9-28-27(16-24)20-32(14-15-34-28)29(33)21-30-12-10-26(11-13-30)25-6-4-3-5-7-25/h3-9,16,22-23,26H,10-15,17-21H2,1-2H3/t22-,23+
• InChIKey: FJVTUBYTYPSQKT-ZRZAMGCNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-[(4-phenyl-1-piperidinyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21842018
• LogD (pH = 7.4): 2.9085186
• Log P: 3.5310748
• 摩尔折射率: 140.0355 cm^3
• 极化性: 54.595367 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.33
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5