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

• ChemBase编号: 350517
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: N1(CC(=O)N2CCN(CC2)CCOC)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C23H31N3O3S/c1-18-3-4-21-20(13-18)14-25(15-22(29-21)19-5-12-30-17-19)16-23(27)26-8-6-24(7-9-26)10-11-28-2/h3-5,12-13,17,22H,6-11,14-16H2,1-2H3
• InChIKey: FBUGXEWMDMWCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyethyl)piperazin-1-yl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyethyl)piperazin-1-yl]-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-7-methyl-2-(3-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): 0.049623046
• LogD (pH = 7.4): 2.3623013
• Log P: 2.5820868
• 摩尔折射率: 120.3185 cm^3
• 极化性: 46.602352 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -2.08
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5