3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1-cyclopentyl-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 543736
• 分子式: C26H30ClN3O4
• 平均质量: 483.9871
• 单一同位素质量: 483.19248414
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N1CCCCC1)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C26H30ClN3O4/c27-19-8-9-23-18(14-19)15-29(12-13-34-23)26(33)22-17-30(20-6-2-3-7-20)16-21(24(22)31)25(32)28-10-4-1-5-11-28/h8-9,14,16-17,20H,1-7,10-13,15H2
• InChIKey: BYVORRVWCAIUKM-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)-1-cyclopentyl-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-cyclopentyl-5-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 3-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-1-cyclopentyl-5-(1-piperidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3164935
• LogD (pH = 7.4): 3.3164945
• Log P: 3.3164945
• 摩尔折射率: 130.7577 cm^3
• 极化性: 49.958508 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: 1.66
• LOG S: -5.55
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3