2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 328902
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: N1(CC(=O)N2CCN(Cc3sccc3)CC2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C22H29N3O3S/c1-17-13-24(14-18-5-6-19(27-2)12-21(18)28-17)16-22(26)25-9-7-23(8-10-25)15-20-4-3-11-29-20/h3-6,11-12,17H,7-10,13-16H2,1-2H3
• InChIKey: OBTGVVYYOVVRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
• 别名: 8-methoxy-2-methyl-4-{2-oxo-2-[4-(2-thienylmethyl)-1-piperazinyl]ethyl}-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): 0.16692492
• LogD (pH = 7.4): 2.2688556
• Log P: 2.447217
• 摩尔折射率: 115.2297 cm^3
• 极化性: 44.828182 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -1.15
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4