2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 551338
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(CC(=O)N2CCC(C(=O)N3CCOCC3)CC2)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(CC(=O)N2CCC(CC2)C(=O)N2CCOCC2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C23H33N3O4/c1-17-3-4-21-20(13-17)15-24(14-18(2)30-21)16-22(27)25-7-5-19(6-8-25)23(28)26-9-11-29-12-10-26/h3-4,13,18-19H,5-12,14-16H2,1-2H3
• InChIKey: FDZWZDSTPSQQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
• 别名: 2,7-dimethyl-4-{2-[4-(4-morpholinylcarbonyl)-1-piperidinyl]-2-oxoethyl}-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): -0.3663291
• LogD (pH = 7.4): 0.9874826
• Log P: 1.1288553
• 摩尔折射率: 115.3271 cm^3
• 极化性: 44.692944 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3