4-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 621986
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)Cc2c(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)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C22H27N3O4/c1-16-12-23(13-17(2)29-16)14-18-3-4-21-20(11-18)15-24(9-10-28-21)22(26)19-5-7-25(27)8-6-19/h3-8,11,16-17H,9-10,12-15H2,1-2H3/t16-,17+
• InChIKey: GAYZXFKGFVIHTB-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8732149
• LogD (pH = 7.4): 0.56396234
• Log P: 0.74473214
• 摩尔折射率: 111.6468 cm^3
• 极化性: 42.176224 Å^3
• 极化表面积: 68.95 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.85
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3