4-[(2-butyl-1H-imidazol-4-yl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 542194
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1c(c[nH]c1CCCC)CN1Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCOc2c(C1)cc(cc2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H36N4O2/c1-4-5-6-24-25-12-22(26-24)17-27-9-10-29-23-8-7-20(11-21(23)16-27)15-28-13-18(2)30-19(3)14-28/h7-8,11-12,18-19H,4-6,9-10,13-17H2,1-3H3,(H,25,26)/t18-,19+
• InChIKey: DJCUQDJEZSGFMH-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 13.286471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8050015
• LogD (pH = 7.4): 3.2664685
• Log P: 3.5417056
• 摩尔折射率: 120.8645 cm^3
• 极化性: 47.24 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.79
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 5