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

• ChemBase编号: 319793
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1(CC(=O)N2CC(CCC2)C)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C22H28N2O2S/c1-16-5-6-20-19(10-16)12-23(13-21(26-20)18-7-9-27-15-18)14-22(25)24-8-3-4-17(2)11-24/h5-7,9-10,15,17,21H,3-4,8,11-14H2,1-2H3
• InChIKey: HVFMPDVTFLCMHM-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-(3-methylpiperidin-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-(3-methylpiperidin-1-yl)ethanone
• 别名: 7-methyl-4-[2-(3-methyl-1-piperidinyl)-2-oxoethyl]-2-(3-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): 2.6339707
• LogD (pH = 7.4): 3.89009
• Log P: 3.9972818
• 摩尔折射率: 109.8385 cm^3
• 极化性: 42.536552 Å^3
• 极化表面积: 32.78 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: 4.78
• LOG S: -4.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3