1-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 833211
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1(C(=O)CCCn2ncnc2)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)CCCn1cncn1
• InChI: InChI=1S/C22H31N5O3/c1-17-11-25(12-18(2)30-17)13-19-5-6-21-20(10-19)14-26(8-9-29-21)22(28)4-3-7-27-16-23-15-24-27/h5-6,10,15-18H,3-4,7-9,11-14H2,1-2H3/t17-,18+
• InChIKey: OVTAGLHANBEFSK-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.30823404
• LogD (pH = 7.4): 1.1291956
• Log P: 1.3099762
• 摩尔折射率: 126.8517 cm^3
• 极化性: 44.281616 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.86
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6