1-(cyclopropylmethyl)-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 536960
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(CN(Cc2c(cc3c(c2)OCO3)OC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-15(2)18-13-22(7-4-8-23(18)11-16-5-6-16)12-17-9-20-21(26-14-25-20)10-19(17)24-3/h9-10,15-16,18H,4-8,11-14H2,1-3H3
• InChIKey: MVJMXBBIFSJZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2307702
• LogD (pH = 7.4): 0.3764029
• Log P: 3.3719316
• 摩尔折射率: 103.1027 cm^3
• 极化性: 40.840538 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.0
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6