4-(4-methyl-1H-imidazole-2-carbonyl)-7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 400316
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(nc(c[nH]1)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C26H29N5O3/c1-18-13-28-25(29-18)26(33)31-10-11-34-23-7-6-19(12-22(23)17-31)15-30-9-3-5-21(16-30)24(32)20-4-2-8-27-14-20/h2,4,6-8,12-14,21H,3,5,9-11,15-17H2,1H3,(H,28,29)
• InChIKey: CBGSNBNUEJZFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-imidazole-2-carbonyl)-7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(4-methyl-1H-imidazole-2-carbonyl)-7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: [1-({4-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinyl](3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 11.231807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4769605
• LogD (pH = 7.4): 1.2485135
• Log P: 1.7639416
• 摩尔折射率: 129.4909 cm^3
• 极化性: 49.255203 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.94
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5