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

• ChemBase编号: 652198
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)CC(=O)N1CCOCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(=O)N1CCOCC1)c1cccs1
• InChI: InChI=1S/C20H24N2O4S/c1-24-17-12-15(18-3-2-10-27-18)11-16-13-21(4-9-26-20(16)17)14-19(23)22-5-7-25-8-6-22/h2-3,10-12H,4-9,13-14H2,1H3
• InChIKey: MKLIJOQZCKQLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(morpholin-4-yl)ethanone
• 别名: 9-methoxy-4-(2-morpholin-4-yl-2-oxoethyl)-7-(2-thienyl)-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): 1.0313544
• LogD (pH = 7.4): 1.7293421
• Log P: 1.7520409
• 摩尔折射率: 104.3589 cm^3
• 极化性: 41.66528 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4