methyl 1-{[4-(7-fluoro-2-methylquinoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 399928
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1Cc2c(OCC1)ccc(CN1C(C(=O)OC)CCCC1)c2
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C28H30FN3O4/c1-18-13-23(22-8-7-21(29)15-24(22)30-18)27(33)32-11-12-36-26-9-6-19(14-20(26)17-32)16-31-10-4-3-5-25(31)28(34)35-2/h6-9,13-15,25H,3-5,10-12,16-17H2,1-2H3
• InChIKey: ATKZINWLQXREDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(7-fluoro-2-methylquinoline-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[4-(7-fluoro-2-methylquinoline-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-({4-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7015586
• LogD (pH = 7.4): 3.6763897
• Log P: 3.7258384
• 摩尔折射率: 134.0495 cm^3
• 极化性: 52.55058 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 4.74
• LOG S: -4.89
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4