1-(1-methylazepane-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 382768
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C1N(C)CCCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H30N4O/c1-16-15-17(8-9-20-16)22-11-6-12-23(14-13-22)19(24)18-7-4-3-5-10-21(18)2/h8-9,15,18H,3-7,10-14H2,1-2H3
• InChIKey: BXIVZBLTISOEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylazepane-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(1-methylazepane-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(1-methyl-2-azepanyl)carbonyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.660315
• LogD (pH = 7.4): -0.69513613
• Log P: 1.5273507
• 摩尔折射率: 98.0252 cm^3
• 极化性: 37.547653 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.4
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2