4-benzyl-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 429144
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCN(Cc2c(c(ccn2)OC)OC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C22H29N3O3/c1-4-18-15-24(16-19-22(28-3)20(27-2)10-12-23-19)13-11-21(26)25(18)14-17-8-6-5-7-9-17/h5-10,12,18H,4,11,13-16H2,1-3H3
• InChIKey: FFEUIXWPCGHDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.525665
• LogD (pH = 7.4): 2.282993
• Log P: 2.3105507
• 摩尔折射率: 108.834 cm^3
• 极化性: 42.6346 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7