1-(3-methoxypropyl)-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 362447
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(CN(CC1)CCCOC)O
• Canonical SMILES: COCCCN1CCN(CC(C1)O)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C19H29N3O3/c1-25-12-4-9-21-10-11-22(14-16(23)13-21)19(24)17-7-2-5-15-6-3-8-20-18(15)17/h2,5,7,16,20,23H,3-4,6,8-14H2,1H3
• InChIKey: VCTMNUWRWYXAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3-methoxypropyl)-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(3-methoxypropyl)-4-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3112029
• LogD (pH = 7.4): 0.4475985
• Log P: 1.1082424
• 摩尔折射率: 100.9557 cm^3
• 极化性: 37.709545 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.73
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5