1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 447423
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-12-18(4-5-22-16)24-7-3-6-23(8-9-24)15-17-13-20-21(14-19(17)25-2)27-11-10-26-20/h4-5,12-14H,3,6-11,15H2,1-2H3
• InChIKey: VLWPEURQDSQVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7105975
• LogD (pH = 7.4): 0.20677835
• Log P: 1.9820011
• 摩尔折射率: 105.8699 cm^3
• 极化性: 40.592144 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.07
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4