1-(dimethylamino)-2-{4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol

• ChemBase编号: 326780
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1sc(cc1)C
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(s1)C)(O)C)C
• InChI: InChI=1S/C20H28N2O2S/c1-15-5-7-18(25-15)13-22-9-10-24-19-8-6-17(11-16(19)12-22)20(2,23)14-21(3)4/h5-8,11,23H,9-10,12-14H2,1-4H3
• InChIKey: NVZIVDXOTMBMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-{4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-2-{4-[(5-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• 别名: 1-(dimethylamino)-2-{4-[(5-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 13.937553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6682017
• LogD (pH = 7.4): 1.6673532
• Log P: 3.4603002
• 摩尔折射率: 104.7971 cm^3
• 极化性: 40.51527 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -2.75
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4