1-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-phenoxypropan-1-one

• ChemBase编号: 639904
• 分子式: C23H23NO3S
• 平均质量: 393.49862
• 单一同位素质量: 393.1398646
• SMILES: N1(C(=O)CCOc2ccccc2)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C23H23NO3S/c1-17-7-8-21-19(13-17)14-24(15-22(27-21)18-10-12-28-16-18)23(25)9-11-26-20-5-3-2-4-6-20/h2-8,10,12-13,16,22H,9,11,14-15H2,1H3
• InChIKey: GJQOIAQAAOXZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-phenoxypropan-1-one
• 别名: 7-methyl-4-(3-phenoxypropanoyl)-2-(3-thienyl)-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): 4.6443605
• LogD (pH = 7.4): 4.6443605
• Log P: 4.6443605
• 摩尔折射率: 110.4574 cm^3
• 极化性: 42.802567 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.8
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5