1-cyclopentyl-3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 658939
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N1CCCCC1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C28H35N3O5/c1-35-24-12-7-9-20-17-30(15-8-16-36-26(20)24)28(34)23-19-31(21-10-3-4-11-21)18-22(25(23)32)27(33)29-13-5-2-6-14-29/h7,9,12,18-19,21H,2-6,8,10-11,13-17H2,1H3
• InChIKey: ITKLZQGAADMBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-cyclopentyl-3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-5-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 1-cyclopentyl-3-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-5-(1-piperidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6147373
• LogD (pH = 7.4): 2.6147382
• Log P: 2.6147382
• 摩尔折射率: 137.2815 cm^3
• 极化性: 52.44184 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -4.3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3