4-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 746701
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cc2c(OCCO2)cc1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)18-14-22(8-7-21(24)23(18)13-16-3-4-16)12-17-5-6-19-20(11-17)26-10-9-25-19/h5-6,11,15-16,18H,3-4,7-10,12-14H2,1-2H3
• InChIKey: NSVJJBNYJLMQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43070927
• LogD (pH = 7.4): 2.1587756
• Log P: 2.6963031
• 摩尔折射率: 101.3451 cm^3
• 极化性: 39.84921 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5