N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 643383
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27N3O3/c1-20-7-2-8-21(10-9-20)13-19(23)22(16-4-5-16)12-15-3-6-17-18(11-15)25-14-24-17/h3,6,11,16H,2,4-5,7-10,12-14H2,1H3
• InChIKey: YHRJIVZFCXODLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-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): -1.9905881
• LogD (pH = 7.4): -0.24989212
• Log P: 1.0289128
• 摩尔折射率: 96.1945 cm^3
• 极化性: 37.693527 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: 1.17
• LOG S: -2.72
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5