1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 423588
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(n(nnn1)CCC(=O)N1C(c2cc(OC)ccc2)CCC1)CN1CCOCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O3/c1-28-17-5-2-4-16(14-17)18-6-3-8-25(18)20(27)7-9-26-19(21-22-23-26)15-24-10-12-29-13-11-24/h2,4-5,14,18H,3,6-13,15H2,1H3
• InChIKey: QRJDMINEVMIJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.48490363
• LogD (pH = 7.4): 0.53585654
• Log P: 0.5365464
• 摩尔折射率: 121.1654 cm^3
• 极化性: 41.606693 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.75
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6