1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 688911
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)COCC2OCCC2)CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)COCC1CCCO1
• InChI: InChI=1S/C21H30N2O3/c24-21(16-25-15-20-7-3-12-26-20)23-9-4-8-22(10-11-23)19-13-17-5-1-2-6-18(17)14-19/h1-2,5-6,19-20H,3-4,7-16H2
• InChIKey: YYSBLKRZSHZUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.80713
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2343178
• LogD (pH = 7.4): 0.50759006
• Log P: 1.6814005
• 摩尔折射率: 102.2303 cm^3
• 极化性: 39.728325 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5