2-(3-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 462551
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(CN(Cc2cc(OCC(=O)N)ccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H33N3O2/c1-16(2)20-14-23(9-4-10-24(20)13-17-7-8-17)12-18-5-3-6-19(11-18)26-15-21(22)25/h3,5-6,11,16-17,20H,4,7-10,12-15H2,1-2H3,(H2,22,25)
• InChIKey: IQVKYGOEMHSWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5180174
• LogD (pH = 7.4): -0.6792677
• Log P: 2.4197388
• 摩尔折射率: 105.2426 cm^3
• 极化性: 41.432384 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.94
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8