N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine

• ChemBase编号: 549846
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(cc2c(cc1C)OCCO2)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C18H28N2O2/c1-14-11-17-18(22-10-9-21-17)12-15(14)13-20-7-4-5-16(6-8-20)19(2)3/h11-12,16H,4-10,13H2,1-3H3
• InChIKey: FGDZIWOWQOSEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine
• 别名: N,N-dimethyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azepan-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8741953
• LogD (pH = 7.4): -0.56904006
• Log P: 2.4853654
• 摩尔折射率: 90.695 cm^3
• 极化性: 35.30022 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.53
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3