3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-5-(4-methylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridin-4-one

• ChemBase编号: 348649
• 分子式: C25H30ClN3O4
• 平均质量: 471.9764
• 单一同位素质量: 471.19248414
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)N1CCC(CC1)C)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)N1CCOc2c(C1)cc(Cl)cc2)C(C)C
• InChI: InChI=1S/C25H30ClN3O4/c1-16(2)29-14-20(24(31)27-8-6-17(3)7-9-27)23(30)21(15-29)25(32)28-10-11-33-22-5-4-19(26)12-18(22)13-28/h4-5,12,14-17H,6-11,13H2,1-3H3
• InChIKey: WTFXBCABIFVZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-5-(4-methylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-isopropyl-5-(4-methylpiperidine-1-carbonyl)pyridin-4-one
• 别名: 3-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.022194
• LogD (pH = 7.4): 3.0221946
• Log P: 3.0221946
• 摩尔折射率: 128.0605 cm^3
• 极化性: 48.842884 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -5.46
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2