7-(3,4-dihydronaphthalen-2-yl)-4-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 383398
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: C1(=Cc2c(CC1)cccc2)c1cc2CN(Cc3n[nH]cc3)CCOc2cc1
• Canonical SMILES: [nH]1ccc(n1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C23H23N3O/c1-2-4-18-13-19(6-5-17(18)3-1)20-7-8-23-21(14-20)15-26(11-12-27-23)16-22-9-10-24-25-22/h1-4,7-10,13-14H,5-6,11-12,15-16H2,(H,24,25)
• InChIKey: PUTCJMZHNWHFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dihydronaphthalen-2-yl)-4-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dihydronaphthalen-2-yl)-4-(1H-pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dihydro-2-naphthalenyl)-4-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.190817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6594944
• LogD (pH = 7.4): 4.361534
• Log P: 4.3845067
• 摩尔折射率: 109.8485 cm^3
• 极化性: 41.653576 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 4.65
• LOG S: -4.93
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3