1-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 668697
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: n1ccc(cc1)CN1CCCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O/c1-2-5-22-21(4-1)16-20(8-15-26-22)18-25-12-3-11-24(13-14-25)17-19-6-9-23-10-7-19/h1-2,4-7,9-10,20H,3,8,11-18H2
• InChIKey: LRASUFCXHLJGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7747366
• LogD (pH = 7.4): 0.4550806
• Log P: 2.795521
• 摩尔折射率: 106.5311 cm^3
• 极化性: 41.50299 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.97
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4