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

• ChemBase编号: 569845
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O3/c1-27-16-5-2-4-15(12-16)17-6-3-7-24(17)19(26)14-25-18(20-21-22-25)13-23-8-10-28-11-9-23/h2,4-5,12,17H,3,6-11,13-14H2,1H3
• InChIKey: AWBFQTLFAIVHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-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): 0.2845852
• LogD (pH = 7.4): 0.29934227
• Log P: 0.2995337
• 摩尔折射率: 116.466 cm^3
• 极化性: 39.772377 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.42
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5