6-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 326676
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)CC1(O)CNCCOC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)CC1(O)CNCCOC1
• InChI: InChI=1S/C18H25N3O3/c1-23-13-2-3-16-14(8-13)15-9-21(6-4-17(15)20-16)11-18(22)10-19-5-7-24-12-18/h2-3,8,19-20,22H,4-7,9-12H2,1H3
• InChIKey: CSNYSQBJGHSOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 6-[(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.291474
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5192642
• LogD (pH = 7.4): -1.5291021
• Log P: 0.29745138
• 摩尔折射率: 93.0989 cm^3
• 极化性: 37.445015 Å^3
• 极化表面积: 69.75 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: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -0.29
• 极化表面积: 69.75 Å^2
• 可自由旋转的化学键: 3