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

• ChemBase编号: 525745
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(o1)Sc1nncn1C)(O)C)C
• InChI: InChI=1S/C22H29N5O3S/c1-22(28,14-25(2)3)17-5-7-19-16(11-17)12-27(9-10-29-19)13-18-6-8-20(30-18)31-21-24-23-15-26(21)4/h5-8,11,15,28H,9-10,12-14H2,1-4H3
• InChIKey: ZHRJFYWMTYGPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• 别名: 1-(dimethylamino)-2-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.937552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9739507
• LogD (pH = 7.4): 0.6214041
• Log P: 2.0688496
• 摩尔折射率: 124.7202 cm^3
• 极化性: 47.33914 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.42
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 6