N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 841201
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N(CC1Oc2c(OC1)cccc2)C(C)C)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(C(C)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H31N3O3/c1-16(2)23(20(24)14-22-10-6-9-21(3)11-12-22)13-17-15-25-18-7-4-5-8-19(18)26-17/h4-5,7-8,16-17H,6,9-15H2,1-3H3
• InChIKey: WQKLKXANLQCMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(4-methyl-1,4-diazepan-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6414798
• LogD (pH = 7.4): 0.09866401
• Log P: 1.3636451
• 摩尔折射率: 102.4878 cm^3
• 极化性: 40.26788 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.03
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5