N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 356653
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(nnn1)CCC(=O)N(CC1Oc2c(C1)cccc2)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O3/c1-23(13-16-12-15-4-2-3-5-17(15)28-16)19(26)6-7-25-18(20-21-22-25)14-24-8-10-27-11-9-24/h2-5,16H,6-14H2,1H3
• InChIKey: XELOGHUNVOOYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.19624244
• LogD (pH = 7.4): 0.24719536
• Log P: 0.24788521
• 摩尔折射率: 116.4104 cm^3
• 极化性: 39.774643 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: 1.18
• LOG S: -0.9
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7