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

• ChemBase编号: 585204
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C25H30N4O3S/c1-16-12-28(13-17(2)32-16)14-19-5-6-23-20(10-19)15-29(8-9-31-23)25(30)22-11-21(26-27-22)24-7-4-18(3)33-24/h4-7,10-11,16-17H,8-9,12-15H2,1-3H3,(H,26,27)/t16-,17+
• InChIKey: IUUXMDKAUTXHIU-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.964066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.284797
• LogD (pH = 7.4): 3.7105596
• Log P: 3.805707
• 摩尔折射率: 130.7667 cm^3
• 极化性: 50.792274 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.77
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4