1-(cyclopropylmethyl)-4-(2-ethoxypyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 611638
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H31N3O2/c1-4-25-19-17(7-5-10-21-19)20(24)23-12-6-11-22(13-16-8-9-16)18(14-23)15(2)3/h5,7,10,15-16,18H,4,6,8-9,11-14H2,1-3H3
• InChIKey: XVFKOFONLWJEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(2-ethoxypyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(2-ethoxypyridine-3-carbonyl)-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-[(2-ethoxy-3-pyridinyl)carbonyl]-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47505122
• LogD (pH = 7.4): 0.9741804
• Log P: 2.838887
• 摩尔折射率: 100.5701 cm^3
• 极化性: 38.79528 Å^3
• 极化表面积: 45.67 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: 3.32
• LOG S: -4.55
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6