1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 678736
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(CN(C(=O)COc2c(OC)cccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-16(2)18-14-23(12-6-11-22(18)13-17-9-10-17)21(24)15-26-20-8-5-4-7-19(20)25-3/h4-5,7-8,16-18H,6,9-15H2,1-3H3
• InChIKey: FOLRAJCEUKMNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(2-methoxyphenoxy)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.567305
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61938745
• LogD (pH = 7.4): 0.6586865
• Log P: 2.768023
• 摩尔折射率: 102.9565 cm^3
• 极化性: 40.582336 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7