1-benzyl-4-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 333906
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)CC(=O)N(CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)C(=O)c1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C29H32N4O3/c1-31-15-7-10-23-16-24(12-13-27(23)31)29(35)33-19-26(36-21-25-11-5-6-14-30-25)18-32(28(34)20-33)17-22-8-3-2-4-9-22/h2-6,8-9,11-14,16,26H,7,10,15,17-21H2,1H3
• InChIKey: YUALCJFINMJCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388615
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1233866
• LogD (pH = 7.4): 3.1359825
• Log P: 3.1361444
• 摩尔折射率: 140.26 cm^3
• 极化性: 53.20408 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.37
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6