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

• ChemBase编号: 329725
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: N1(C(=O)CN2Cc3c(OC(c4cscc4)C2)ccc(c3)C)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)CC(=O)N1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C27H31N3O2S/c1-20-8-9-25-23(14-20)16-28(17-26(32-25)22-10-13-33-19-22)18-27(31)30-12-11-29(15-21(30)2)24-6-4-3-5-7-24/h3-10,13-14,19,21,26H,11-12,15-18H2,1-2H3
• InChIKey: BPQKPAFNBGBCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(2-methyl-4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-methyl-4-phenylpiperazin-1-yl)ethanone
• 别名: 7-methyl-4-[2-(2-methyl-4-phenyl-1-piperazinyl)-2-oxoethyl]-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4768722
• LogD (pH = 7.4): 4.806107
• Log P: 4.9367576
• 摩尔折射率: 134.1923 cm^3
• 极化性: 51.43273 Å^3
• 极化表面积: 36.02 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: 4.92
• LOG S: -5.82
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4