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

• ChemBase编号: 441338
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1cccs1
• InChI: InChI=1S/C18H21NO3S/c1-12(2)18(20)19-6-7-22-17-14(11-19)9-13(10-15(17)21-3)16-5-4-8-23-16/h4-5,8-10,12H,6-7,11H2,1-3H3
• InChIKey: YRIAQSJEGHGSIS-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-methylpropan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 4-isobutyryl-9-methoxy-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): 3.3225648
• LogD (pH = 7.4): 3.322565
• Log P: 3.322565
• 摩尔折射率: 91.0568 cm^3
• 极化性: 36.48617 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.62
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1