N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 442442
• 分子式: C20H28N6O4
• 平均质量: 416.47412
• 单一同位素质量: 416.21720341
• SMILES: c1(n(nnn1)CCCC(=O)NCCC1Oc2c(OC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCCC1COc2c(O1)cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O4/c27-20(21-8-7-16-15-29-17-4-1-2-5-18(17)30-16)6-3-9-26-19(22-23-24-26)14-25-10-12-28-13-11-25/h1-2,4-5,16H,3,6-15H2,(H,21,27)
• InChIKey: HLXJKEHTKGNFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.170206
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.044513132
• LogD (pH = 7.4): 0.0031032471
• Log P: 0.0037453813
• 摩尔折射率: 122.3187 cm^3
• 极化性: 42.32059 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.25
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 9