2-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 316933
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CN2CC(CN(CC2)CCO)O)c2c(cc(cc2)C)CCC1
• Canonical SMILES: OCCN1CCN(CC(C1)O)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C19H29N3O3/c1-15-4-5-18-16(11-15)3-2-6-22(18)19(25)14-21-8-7-20(9-10-23)12-17(24)13-21/h4-5,11,17,23-24H,2-3,6-10,12-14H2,1H3
• InChIKey: STJFZBPOYMNZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 1-(2-hydroxyethyl)-4-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9945558
• LogD (pH = 7.4): -0.22526868
• Log P: 0.49108192
• 摩尔折射率: 98.7226 cm^3
• 极化性: 38.22088 Å^3
• 极化表面积: 67.25 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: 2
• Log P: 2.07
• LOG S: -3.5
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4