1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase编号: 439679
• 分子式: C22H21NO3S
• 平均质量: 379.47204
• 单一同位素质量: 379.12421454
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1cccs1
• InChI: InChI=1S/C22H21NO3S/c1-25-19-14-17(20-8-5-11-27-20)13-18-15-23(9-10-26-22(18)19)21(24)12-16-6-3-2-4-7-16/h2-8,11,13-14H,9-10,12,15H2,1H3
• InChIKey: KHHJJDJDHJGARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 9-methoxy-4-(phenylacetyl)-7-(2-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): 3.9133828
• LogD (pH = 7.4): 3.9133828
• Log P: 3.9133828
• 摩尔折射率: 106.5773 cm^3
• 极化性: 42.40307 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.0
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3